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Ca4Sb5

Alexandria ALEX

Alex-ID: agm005502091 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4Sb5
Alex-ID
agm005502091
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
276.59
ų
Cell a
8.1965
Å
Cell b
8.1965
Å
Cell c
8.1965
Å
α angle
94.21
°
β angle
94.21
°
γ angle
148.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Sb5
Ca
4.00 · 44.4%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2216
eV/atom
Formation energy
-0.5954
eV/atom
Corrected total energy
-33.9788
eV
Raw total energy
-33.9788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

CaSb2 CaSb

Computed at

2023-03-19 12:05:45.182243

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: agm005502091).

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 agm005502091
data_agm005502091
_cell_length_a     8.19649
_cell_length_b     8.19649
_cell_length_c     8.19649
_cell_angle_alpha  94.21350
_cell_angle_beta   94.21350
_cell_angle_gamma  148.54537
_cell_volume       276.58998
_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 0.71096 0.00000 0.71096 1.00000
  Ca2 Ca 0.28904 0.00000 0.28904 1.00000
  Ca3 Ca 0.00000 0.28904 0.28904 1.00000
  Ca4 Ca 0.00000 0.71096 0.71096 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.68238 0.31762 0.00000 1.00000
  Sb3 Sb 0.31762 0.68238 0.00000 1.00000
  Sb4 Sb 0.31762 0.31762 0.63524 1.00000
  Sb5 Sb 0.68238 0.68238 0.36476 1.00000
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