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Cs(CuSb)2

Alexandria ALEX

Alex-ID: agm003388239 · Space group: P-1 (#2)

Basic Information

Formula
Cs(CuSb)2
Alex-ID
agm003388239
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
286.49
ų
Cell a
7.5237
Å
Cell b
7.5018
Å
Cell c
6.6308
Å
α angle
77.25
°
β angle
58.25
°
γ angle
64.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(CuSb)2
Cs
2.00 · 20.0%
Cu
4.00 · 40.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.0680
eV/atom
Corrected total energy
-35.5223
eV
Raw total energy
-35.5223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1562
eV
DOS at Fermi level
2.8792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

CsSb2 Cu

Computed at

2022-02-19 16:22:33.032946

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: agm003388239).

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 agm003388239
data_agm003388239
_cell_length_a     7.52373
_cell_length_b     7.50179
_cell_length_c     6.63076
_cell_angle_alpha  77.25011
_cell_angle_beta   58.24941
_cell_angle_gamma  64.19318
_cell_volume       286.48547
_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
  Cs1 Cs 0.89545 0.71209 0.24477 1.00000
  Cs2 Cs 0.10455 0.28791 0.75523 1.00000
  Cu1 Cu 0.52013 0.47273 0.28777 1.00000
  Cu2 Cu 0.78682 0.91161 0.76243 1.00000
  Cu3 Cu 0.21318 0.08839 0.23757 1.00000
  Cu4 Cu 0.47986 0.52727 0.71223 1.00000
  Sb1 Sb 0.47578 0.75798 0.97792 1.00000
  Sb2 Sb 0.76875 0.20523 0.46020 1.00000
  Sb3 Sb 0.52421 0.24202 0.02208 1.00000
  Sb4 Sb 0.23124 0.79477 0.53980 1.00000
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