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Cd6Sb

Alexandria ALEX

Alex-ID: agm005404956 · Space group: Im-3m (#229)

Basic Information

Formula
Cd6Sb
Alex-ID
agm005404956
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
247.94
ų
Cell a
6.8548
Å
Cell b
6.8548
Å
Cell c
6.8548
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6Sb
Cd
6.00 · 85.7%
Sb
1.00 · 14.3%

Energy & Stability

Energy above hull
0.5532
eV/atom
Formation energy
0.5412
eV/atom
Corrected total energy
-5.8755
eV
Raw total energy
-5.8755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6869
Total magnetisation
1.0613
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

CdSb Cd

Computed at

2022-12-15 22:42:25.848480

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: agm005404956).

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 agm005404956
data_agm005404956
_cell_length_a     6.85475
_cell_length_b     6.85475
_cell_length_c     6.85475
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       247.94394
_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 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.50000 0.75000 0.25000 1.00000
  Cd3 Cd 0.25000 0.50000 0.75000 1.00000
  Cd4 Cd 0.75000 0.25000 0.50000 1.00000
  Cd5 Cd 0.50000 0.25000 0.75000 1.00000
  Cd6 Cd 0.75000 0.50000 0.25000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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