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Ca3Sb

Alexandria ALEX

Alex-ID: agm005494660 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca3Sb
Alex-ID
agm005494660
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.26
ų
Cell a
11.5545
Å
Cell b
11.5545
Å
Cell c
11.5545
Å
α angle
155.68
°
β angle
155.68
°
γ angle
34.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Sb
Ca
6.00 · 75.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.5255
eV/atom
Corrected total energy
-24.4609
eV
Raw total energy
-24.4609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0649
eV
DOS at Fermi level
4.7133
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Ca2Sb Ca

Computed at

2023-03-18 09:31:18.904948

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: agm005494660).

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 agm005494660
data_agm005494660
_cell_length_a     11.55449
_cell_length_b     11.55449
_cell_length_c     11.55449
_cell_angle_alpha  155.68441
_cell_angle_beta   155.68441
_cell_angle_gamma  34.65584
_cell_volume       261.26242
_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 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.75000 0.25000 0.50000 1.00000
  Ca4 Ca 0.25000 0.75000 0.50000 1.00000
  Ca5 Ca 0.87817 0.87817 0.00000 1.00000
  Ca6 Ca 0.12183 0.12183 0.00000 1.00000
  Sb1 Sb 0.60908 0.60908 0.00000 1.00000
  Sb2 Sb 0.39092 0.39092 0.00000 1.00000
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