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CrSb

Alexandria ALEX

Alex-ID: agm005482230 · Space group: Cm (#8)

Basic Information

Formula
CrSb
Alex-ID
agm005482230
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
130.17
ų
Cell a
5.4989
Å
Cell b
5.4989
Å
Cell c
6.5398
Å
α angle
68.17
°
β angle
68.17
°
γ angle
46.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSb
Cr
3.00 · 50.0%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3775
eV/atom
Formation energy
0.3775
eV/atom
Corrected total energy
-38.9725
eV
Raw total energy
-38.9725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
3.0504
Total magnetisation
10.5991
μB

Additional Information

Prototype ID

AB_1975_spg8

Decomposition

Sb Cr

Computed at

2023-03-22 18:21:17.935408

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: agm005482230).

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 agm005482230
data_agm005482230
_cell_length_a     5.49888
_cell_length_b     5.49888
_cell_length_c     6.53982
_cell_angle_alpha  68.16842
_cell_angle_beta   68.16842
_cell_angle_gamma  46.02199
_cell_volume       130.16981
_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 0.99024 0.99024 0.00304 1.00000
  Cr2 Cr 0.72538 0.72538 0.55852 1.00000
  Cr3 Cr 0.35986 0.35986 0.76288 1.00000
  Sb1 Sb 0.36364 0.36364 0.28800 1.00000
  Sb2 Sb 0.03569 0.03569 0.55724 1.00000
  Sb3 Sb 0.69185 0.69185 0.99698 1.00000
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