Crystalium

An Exploration of the Grain Boundaries, Surfaces, and Wulff shapes of the Elements.

Surface properties:145 crystals of 74 elements available.

Grain Boundary properties:58 crystals of 58 elements available.

Click on any element to start.

{[{ wulff.pretty_formula }]} polymorph #{[{wulff.polymorph}]} ({[{ wulff.material_id}]}, {[{wulff.spacegroup.symbol }]}, Ehull={[{wulff.e_above_hull | number : 3}]} eV/atom)

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Surface properties
Miller indices Area fraction
J/m2 eV/Å2 eV
{[{ surface.is_reconstructed ? '*' : ''}]} {[{surface.surface_energy | number : 2}]} {[{surface.surface_energy_EV_PER_ANG2 | number : 3}]} {[{surface.work_function | number : 3}]} {[{surface.area_fraction | number : 2 }]} cif

* indicates reconstructured surface.

Help and definitions

Weighted surf. energy = {[{ wulff.weighted_surface_energy |number : 2 }]} J/m2 ( {[{wulff.weighted_surface_energy_EV_PER_ANG2 | number : 3 }]} eV/Å2)
Weighted work function = {[{ wulff.weighted_work_function |number : 2 }]} eV
Shape factor = {[{ wulff.shape_factor | number : 2 }]}
Surf. energy anisotropy = {[{ wulff.surface_anisotropy | number : 3 }]}
Grain boundary properties
Type Rotation axis Rotation angle GB plane
J/m2 eV/Å2 J/m2 eV/Å2
{[{grain_boundary.sigma}]} {[{grain_boundary.type}]} {[{grain_boundary.rotation_angle | number : 2}]} {[{grain_boundary.gb_energy | number : 2}]} {[{grain_boundary.gb_energy_EV_PER_ANG2 | number : 3}]} {[{grain_boundary.w_sep | number : 3}]} {[{grain_boundary.w_sep_EV_PER_ANG2 | number : 2}]} cif

Help and definitions
H He
Li Be B C N O F Ne
Na Mg Al Si P S Cl Ar
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
Fr Ra
La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr

A collaboration between the Materials Virtual Lab and the Materials Project powered by pymatgen and FireWorks. If you use the data, please cite the appropriate works:
R. Tran, Z. Xu, B. Radhakrishnan, D. Winston, W. Sun, K. A. Persson, S. P. Ong, Surface Energies of Elemental Crystals, Scientific Data, 2016, 3:160080 doi: 10.1038/sdata.2016.80.
R. Tran, X-G. Li, J. H. Montoya, D. Winston, K. A. Persson, S. P. Ong, Anisotropic Work Function of Elemental Crystals, Surface Science, 2019, 687:September doi: 10.1016/j.susc.2019.05.002.
H. Zeng, X-G. Li, R. Tran, C. Chen, M. Horton, D. Winston, K. A. Persson, S. P. Ong, Grain Boundary Properties of Elemental Metals, 2019, arXiv:1907.08905 [cond-mat].