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Ca4Bi2Sb

Alexandria ALEX

Alex-ID: agm044631049 · Space group: I-42d (#122)

Basic Information

Formula
Ca4Bi2Sb
Alex-ID
agm044631049
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
447.09
ų
Cell a
8.3435
Å
Cell b
8.3435
Å
Cell c
8.3435
Å
α angle
109.76
°
β angle
109.76
°
γ angle
108.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Bi2Sb
Ca
8.00 · 57.1%
Bi
4.00 · 28.6%
Sb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.8911
eV/atom
Corrected total energy
-52.2609
eV
Raw total energy
-52.2609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4995
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_88_spg122

Decomposition

Ca16Sb11 Ca11Bi10 Ca16Bi11

Computed at

2024-12-20 13:44:51

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: agm044631049).

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 agm044631049
data_agm044631049
_cell_length_a     8.34355
_cell_length_b     8.34355
_cell_length_c     8.34355
_cell_angle_alpha  109.75578
_cell_angle_beta   109.75578
_cell_angle_gamma  108.90359
_cell_volume       447.09384
_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 0.11950 0.72550 0.75094 1.00000
  Ca2 Ca 0.11856 0.22457 0.74906 1.00000
  Ca3 Ca 0.63050 0.88144 0.10601 1.00000
  Ca4 Ca 0.27450 0.02543 0.39399 1.00000
  Ca5 Ca 0.47550 0.36950 0.25094 1.00000
  Ca6 Ca 0.77543 0.52450 0.89399 1.00000
  Ca7 Ca 0.63144 0.88050 0.60601 1.00000
  Ca8 Ca 0.97457 0.36856 0.24906 1.00000
  Bi1 Bi 0.25488 0.62500 0.12988 1.00000
  Bi2 Bi 0.37500 0.50488 0.62988 1.00000
  Bi3 Bi 0.49512 0.12500 0.87012 1.00000
  Bi4 Bi 0.87500 0.74512 0.37012 1.00000
  Sb1 Sb 0.75000 0.25000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
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