Navigation

HEAS Data Platform · Materials Science Database

Ca4Sb

Alexandria ALEX

Alex-ID: agm006186232 · Space group: Pm-3m (#221)

Basic Information

Formula
Ca4Sb
Alex-ID
agm006186232
Elements
2
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
218.83
ų
Cell a
6.0261
Å
Cell b
6.0261
Å
Cell c
6.0261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Sb
Sb
1.00 · 20.0%
Ca
4.00 · 80.0%

Energy & Stability

Energy above hull
0.2400
eV/atom
Formation energy
-0.2917
eV/atom
Corrected total energy
-13.5891
eV
Raw total energy
-13.5891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7869
Total magnetisation
0.7583
μB

Additional Information

Prototype ID

AB4_91_spg221

Decomposition

Ca2Sb Ca

Computed at

2023-09-27 22:00:55

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: agm006186232).

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 agm006186232
data_agm006186232
_cell_length_a     6.02609
_cell_length_b     6.02609
_cell_length_c     6.02609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.82947
_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
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
Get direct link