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Cd4Bi2Sb

Alexandria ALEX

Alex-ID: agm003446830 · Space group: P2_1/m (#11)

Basic Information

Formula
Cd4Bi2Sb
Alex-ID
agm003446830
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
390.38
ų
Cell a
7.3803
Å
Cell b
5.9054
Å
Cell c
9.2558
Å
α angle
90.00
°
β angle
104.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Bi2Sb
Cd
8.00 · 57.1%
Bi
4.00 · 28.6%
Sb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
0.0739
eV/atom
Corrected total energy
-30.1230
eV
Raw total energy
-30.1230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
5.9204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_329_spg15

Decomposition

Cd Bi CdSb

Computed at

2022-02-16 10:03:40.719247

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: agm003446830).

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 agm003446830
data_agm003446830
_cell_length_a     7.38027
_cell_length_b     5.90542
_cell_length_c     9.25579
_cell_angle_alpha  90.00000
_cell_angle_beta   104.59468
_cell_angle_gamma  90.00000
_cell_volume       390.38385
_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
  Cd1 Cd 0.58232 0.49860 0.24776 1.00000
  Cd2 Cd 0.09289 0.75000 0.83778 1.00000
  Cd3 Cd 0.90711 0.25000 0.16222 1.00000
  Cd4 Cd 0.58232 0.00140 0.24776 1.00000
  Cd5 Cd 0.87437 0.25000 0.50314 1.00000
  Cd6 Cd 0.41768 0.99860 0.75224 1.00000
  Cd7 Cd 0.41768 0.50140 0.75224 1.00000
  Cd8 Cd 0.12563 0.75000 0.49686 1.00000
  Bi1 Bi 0.75646 0.75000 0.00339 1.00000
  Bi2 Bi 0.24354 0.25000 0.99661 1.00000
  Bi3 Bi 0.26492 0.25000 0.44202 1.00000
  Bi4 Bi 0.73508 0.75000 0.55798 1.00000
  Sb1 Sb 0.19593 0.75000 0.18631 1.00000
  Sb2 Sb 0.80407 0.25000 0.81369 1.00000
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