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CaSb2

Alexandria ALEX

Alex-ID: agm005482668 · Space group: C2/m (#12)

Basic Information

Formula
CaSb2
Alex-ID
agm005482668
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.40
ų
Cell a
7.1121
Å
Cell b
7.1121
Å
Cell c
6.4214
Å
α angle
89.17
°
β angle
89.17
°
γ angle
34.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSb2
Ca
2.00 · 33.3%
Sb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-0.5062
eV/atom
Corrected total energy
-23.5308
eV
Raw total energy
-23.5308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
2.7095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_7_spg36

Decomposition

CaSb2

Computed at

2023-03-19 07:03:56.311372

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: agm005482668).

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 agm005482668
data_agm005482668
_cell_length_a     7.11210
_cell_length_b     7.11210
_cell_length_c     6.42140
_cell_angle_alpha  89.16853
_cell_angle_beta   89.16853
_cell_angle_gamma  34.81165
_cell_volume       185.40451
_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 0.14351 0.14351 0.35580 1.00000
  Ca2 Ca 0.85649 0.85649 0.64420 1.00000
  Sb1 Sb 0.53919 0.53919 0.71169 1.00000
  Sb2 Sb 0.80678 0.80678 0.13592 1.00000
  Sb3 Sb 0.46081 0.46081 0.28831 1.00000
  Sb4 Sb 0.19322 0.19322 0.86408 1.00000
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