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CaSb6

Alexandria ALEX

Alex-ID: agm005405875 · Space group: Im-3m (#229)

Basic Information

Formula
CaSb6
Alex-ID
agm005405875
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
296.58
ų
Cell a
7.2765
Å
Cell b
7.2765
Å
Cell c
7.2765
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSb6
Ca
1.00 · 14.3%
Sb
6.00 · 85.7%

Energy & Stability

Energy above hull
0.5694
eV/atom
Formation energy
0.3067
eV/atom
Corrected total energy
-24.5893
eV
Raw total energy
-24.5893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

CaSb2 Sb

Computed at

2022-12-15 15:57:24.578950

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: agm005405875).

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 agm005405875
data_agm005405875
_cell_length_a     7.27647
_cell_length_b     7.27647
_cell_length_c     7.27647
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       296.57914
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.25000 0.75000 0.50000 1.00000
  Sb2 Sb 0.50000 0.75000 0.25000 1.00000
  Sb3 Sb 0.25000 0.50000 0.75000 1.00000
  Sb4 Sb 0.75000 0.25000 0.50000 1.00000
  Sb5 Sb 0.50000 0.25000 0.75000 1.00000
  Sb6 Sb 0.75000 0.50000 0.25000 1.00000
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