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Cu4BiSb8

Alexandria ALEX

Alex-ID: agm097402012 · Space group: Pm (#6)

Basic Information

Formula
Cu4BiSb8
Alex-ID
agm097402012
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
336.53
ų
Cell a
3.9920
Å
Cell b
9.7635
Å
Cell c
9.2573
Å
α angle
68.86
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4BiSb8
Cu
4.00 · 30.8%
Bi
1.00 · 7.7%
Sb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1789
eV/atom
Formation energy
0.1779
eV/atom
Corrected total energy
-51.1873
eV
Raw total energy
-51.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

BiSb Cu Sb

Computed at

2025-06-14 01:24:18

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: agm097402012).

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 agm097402012
data_agm097402012
_cell_length_a     3.99204
_cell_length_b     9.76348
_cell_length_c     9.25734
_cell_angle_alpha  68.85711
_cell_angle_beta   90.01227
_cell_angle_gamma  90.01289
_cell_volume       336.52705
_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
  Cu1 Cu 0.00016 0.93000 0.84202 1.00000
  Cu2 Cu 0.99994 0.54442 0.99545 1.00000
  Cu3 Cu 0.99985 0.49740 0.47460 1.00000
  Cu4 Cu 0.00008 0.92012 0.54865 1.00000
  Bi1 Bi 0.50016 0.07666 0.98357 1.00000
  Sb1 Sb 0.49984 0.34927 0.11353 1.00000
  Sb2 Sb 0.49986 0.65242 0.32167 1.00000
  Sb3 Sb 0.00007 0.62465 0.69309 1.00000
  Sb4 Sb 0.50018 0.05508 0.64126 1.00000
  Sb5 Sb 0.49999 0.93540 0.35548 1.00000
  Sb6 Sb 0.99987 0.28478 0.36577 1.00000
  Sb7 Sb 0.49992 0.39420 0.67956 1.00000
  Sb8 Sb 0.50008 0.73559 0.98535 1.00000
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