Navigation

HEAS Data Platform · Materials Science Database

ScCr

Alexandria ALEX

Alex-ID: agm005444739 · Space group: Cm (#8)

Basic Information

Formula
ScCr
Alex-ID
agm005444739
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
105.61
ų
Cell a
5.8687
Å
Cell b
5.8687
Å
Cell c
6.2225
Å
α angle
77.39
°
β angle
77.39
°
γ angle
30.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCr
Sc
3.00 · 50.0%
Cr
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2743
eV/atom
Formation energy
0.2743
eV/atom
Corrected total energy
-46.2190
eV
Raw total energy
-46.2190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.0364
Total magnetisation
0.2866
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

Cr Sc

Computed at

2023-03-21 20:33:47.010128

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005444739).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005444739
data_agm005444739
_cell_length_a     5.86868
_cell_length_b     5.86868
_cell_length_c     6.22252
_cell_angle_alpha  77.39246
_cell_angle_beta   77.39246
_cell_angle_gamma  30.39136
_cell_volume       105.61169
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.98243 0.98243 0.06993 1.00000
  Sc2 Sc 0.96405 0.96405 0.57197 1.00000
  Sc3 Sc 0.25271 0.25271 0.93797 1.00000
  Cr1 Cr 0.31239 0.31239 0.36776 1.00000
  Cr2 Cr 0.68697 0.68697 0.59053 1.00000
  Cr3 Cr 0.63479 0.63479 0.29517 1.00000
Get direct link