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CrSb

Alexandria ALEX

Alex-ID: agm004419366 · Space group: Cmcm (#63)

Basic Information

Formula
CrSb
Alex-ID
agm004419366
Elements
2
Sites
4
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
80.55
ų
Cell a
5.6415
Å
Cell b
6.9488
Å
Cell c
3.7120
Å
α angle
74.51
°
β angle
70.79
°
γ angle
35.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSb
Cr
2.00 · 50.0%
Sb
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2686
eV/atom
Formation energy
0.2686
eV/atom
Corrected total energy
-26.4170
eV
Raw total energy
-26.4170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
2.4046
Total magnetisation
6.4366
μB

Additional Information

Prototype ID

AB_49_spg11

Decomposition

Sb Cr

Computed at

2023-03-08 15:49:09.865689

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: agm004419366).

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 agm004419366
data_agm004419366
_cell_length_a     5.64153
_cell_length_b     6.94884
_cell_length_c     3.71198
_cell_angle_alpha  74.50862
_cell_angle_beta   70.79270
_cell_angle_gamma  35.88515
_cell_volume       80.54869
_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
  Cr1 Cr 0.01784 0.04097 0.97059 1.00000
  Cr2 Cr 0.89882 0.54236 0.77941 1.00000
  Sb1 Sb 0.43230 0.54044 0.51363 1.00000
  Sb2 Sb 0.48437 0.04289 0.23637 1.00000
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