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CaSb8

Alexandria ALEX

Alex-ID: agm005504071 · Space group: I4/mmm (#139)

Basic Information

Formula
CaSb8
Alex-ID
agm005504071
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
251.86
ų
Cell a
8.2510
Å
Cell b
8.2510
Å
Cell c
8.2510
Å
α angle
93.24
°
β angle
93.24
°
γ angle
152.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSb8
Ca
1.00 · 11.1%
Sb
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-0.0092
eV/atom
Corrected total energy
-35.0639
eV
Raw total energy
-35.0639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
4.3933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

CaSb2 Sb

Computed at

2023-03-19 12:08:35.087529

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: agm005504071).

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 agm005504071
data_agm005504071
_cell_length_a     8.25097
_cell_length_b     8.25097
_cell_length_c     8.25097
_cell_angle_alpha  93.23638
_cell_angle_beta   93.23638
_cell_angle_gamma  152.50972
_cell_volume       251.86058
_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 0.66635 0.33365 0.00000 1.00000
  Sb2 Sb 0.33365 0.66635 0.00000 1.00000
  Sb3 Sb 0.00000 0.69070 0.69070 1.00000
  Sb4 Sb 0.33365 0.33365 0.66730 1.00000
  Sb5 Sb 0.69070 0.00000 0.69070 1.00000
  Sb6 Sb 0.66635 0.66635 0.33270 1.00000
  Sb7 Sb 0.00000 0.30930 0.30930 1.00000
  Sb8 Sb 0.30930 0.00000 0.30930 1.00000
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