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Ca4BiSb

Alexandria ALEX

Alex-ID: agm003752103 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca4BiSb
Alex-ID
agm003752103
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
421.26
ų
Cell a
7.4923
Å
Cell b
7.4929
Å
Cell c
9.1892
Å
α angle
114.09
°
β angle
114.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4BiSb
Ca
8.00 · 66.7%
Bi
2.00 · 16.7%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1092
eV/atom
Formation energy
-0.7145
eV/atom
Corrected total energy
-40.5976
eV
Raw total energy
-40.5976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
6.9861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_524_spg123

Decomposition

Ca5Bi2Sb Ca2Sb Ca

Computed at

2022-04-21 17:35:22.962036

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: agm003752103).

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 agm003752103
data_agm003752103
_cell_length_a     7.49230
_cell_length_b     7.49293
_cell_length_c     9.18915
_cell_angle_alpha  114.09089
_cell_angle_beta   114.08392
_cell_angle_gamma  90.00384
_cell_volume       421.26223
_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 0.37760 0.87762 0.75551 1.00000
  Ca2 Ca 0.62214 0.62236 0.24442 1.00000
  Ca3 Ca 0.62240 0.12238 0.24449 1.00000
  Ca4 Ca 0.37786 0.37764 0.75558 1.00000
  Ca5 Ca 0.87758 0.87784 0.75555 1.00000
  Ca6 Ca 0.12215 0.62219 0.24452 1.00000
  Ca7 Ca 0.12242 0.12216 0.24445 1.00000
  Ca8 Ca 0.87785 0.37781 0.75548 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.75005 0.75000 0.00000 1.00000
  Sb2 Sb 0.24995 0.25000 1.00000 1.00000
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