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Cr(CuSb)2

Alexandria ALEX

Alex-ID: agm005407304 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr(CuSb)2
Alex-ID
agm005407304
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.42
ų
Cell a
8.1130
Å
Cell b
8.1130
Å
Cell c
8.1130
Å
α angle
155.12
°
β angle
155.12
°
γ angle
35.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(CuSb)2
Cr
1.00 · 20.0%
Cu
2.00 · 40.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3020
eV/atom
Formation energy
0.3020
eV/atom
Corrected total energy
-24.6781
eV
Raw total energy
-24.6781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5751
Total magnetisation
3.6476
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Cr Cu Sb

Computed at

2023-03-17 13:02:34.544308

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: agm005407304).

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 agm005407304
data_agm005407304
_cell_length_a     8.11299
_cell_length_b     8.11299
_cell_length_c     8.11299
_cell_angle_alpha  155.11810
_cell_angle_beta   155.11810
_cell_angle_gamma  35.47647
_cell_volume       94.42233
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.60997 0.60997 0.00000 1.00000
  Sb2 Sb 0.39003 0.39003 0.00000 1.00000
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