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Ca8Bi3SbI4

Alexandria ALEX

Alex-ID: agm045225671 · Space group: R-3m (#166)

Basic Information

Formula
Ca8Bi3SbI4
Alex-ID
agm045225671
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
579.26
ų
Cell a
9.3295
Å
Cell b
9.3295
Å
Cell c
9.3295
Å
α angle
60.39
°
β angle
60.39
°
γ angle
60.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Bi3SbI4
Ca
8.00 · 50.0%
Bi
3.00 · 18.8%
Sb
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-1.1548
eV/atom
Corrected total energy
-56.4585
eV
Raw total energy
-56.4585
eV

Electronic Structure

Indirect band gap
1.0791
eV
Direct band gap
1.0791
eV
DOS at Fermi level
-0.0080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ca8Bi5I Ca3BiI3 Ca3SbI3

Computed at

2024-12-04 23:51:41

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: agm045225671).

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 agm045225671
data_agm045225671
_cell_length_a     9.32950
_cell_length_b     9.32950
_cell_length_c     9.32950
_cell_angle_alpha  60.39034
_cell_angle_beta   60.39034
_cell_angle_gamma  60.39034
_cell_volume       579.26481
_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 0.76540 0.26078 0.76540 1.00000
  Ca2 Ca 0.26078 0.76540 0.76540 1.00000
  Ca3 Ca 0.73674 0.73674 0.73674 1.00000
  Ca4 Ca 0.76540 0.76540 0.26078 1.00000
  Ca5 Ca 0.23460 0.23460 0.73922 1.00000
  Ca6 Ca 0.26326 0.26326 0.26326 1.00000
  Ca7 Ca 0.73922 0.23460 0.23460 1.00000
  Ca8 Ca 0.23460 0.73922 0.23460 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.00000 0.00000 0.50000 1.00000
  I3 I 0.50000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.50000 0.00000 1.00000
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