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BiSb3Mo

Alexandria ALEX

Alex-ID: agm002531770 · Space group: Pm-3m (#221)

Basic Information

Formula
BiSb3Mo
Alex-ID
agm002531770
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
190.52
ų
Cell a
5.7542
Å
Cell b
5.7542
Å
Cell c
5.7542
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiSb3Mo
Sb
3.00 · 60.0%
Mo
1.00 · 20.0%
Bi
1.00 · 20.0%

Energy & Stability

Energy above hull
1.6671
eV/atom
Formation energy
1.6510
eV/atom
Corrected total energy
-18.8241
eV
Raw total energy
-18.8241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0472
Total magnetisation
3.5029
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Bi3Sb Sb7Mo3 BiSb

Computed at

2015-12-18 11:53:57

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: agm002531770).

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 agm002531770
data_agm002531770
_cell_length_a     5.75416
_cell_length_b     5.75416
_cell_length_c     5.75416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.52218
_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
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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