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BI3

Alexandria ALEX

Alex-ID: agm071274792 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
BI3
Alex-ID
agm071274792
Elements
2
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,645.01
ų
Cell a
13.8296
Å
Cell b
13.8296
Å
Cell c
13.8296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BI3
B
8.00 · 25.0%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.0214
eV/atom
Corrected total energy
-91.3064
eV
Raw total energy
-91.3064
eV

Electronic Structure

Indirect band gap
2.7528
eV
Direct band gap
2.7530
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5142_spg212

Decomposition

BI3

Computed at

2024-08-15 04:34:12.027515

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: agm071274792).

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 agm071274792
data_agm071274792
_cell_length_a     13.82959
_cell_length_b     13.82959
_cell_length_c     13.82959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2645.01191
_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
  B1 B 0.72443 0.72443 0.72443 1.00000
  B2 B 0.77557 0.27557 0.22443 1.00000
  B3 B 0.27557 0.22443 0.77557 1.00000
  B4 B 0.22443 0.77557 0.27557 1.00000
  B5 B 0.97443 0.47443 0.02557 1.00000
  B6 B 0.52557 0.52557 0.52557 1.00000
  B7 B 0.47443 0.02557 0.97443 1.00000
  B8 B 0.02557 0.97443 0.47443 1.00000
  I1 I 0.07696 0.90081 0.59934 1.00000
  I2 I 0.42304 0.09919 0.09934 1.00000
  I3 I 0.92304 0.40081 0.90066 1.00000
  I4 I 0.57696 0.59919 0.40066 1.00000
  I5 I 0.59934 0.07696 0.90081 1.00000
  I6 I 0.09934 0.42304 0.09919 1.00000
  I7 I 0.90066 0.92304 0.40081 1.00000
  I8 I 0.40066 0.57696 0.59919 1.00000
  I9 I 0.90081 0.59934 0.07696 1.00000
  I10 I 0.09919 0.09934 0.42304 1.00000
  I11 I 0.40081 0.90066 0.92304 1.00000
  I12 I 0.59919 0.40066 0.57696 1.00000
  I13 I 0.15081 0.82696 0.15066 1.00000
  I14 I 0.34919 0.17304 0.65066 1.00000
  I15 I 0.65081 0.67304 0.84934 1.00000
  I16 I 0.84919 0.32696 0.34934 1.00000
  I17 I 0.32696 0.34934 0.84919 1.00000
  I18 I 0.67304 0.84934 0.65081 1.00000
  I19 I 0.17304 0.65066 0.34919 1.00000
  I20 I 0.82696 0.15066 0.15081 1.00000
  I21 I 0.84934 0.65081 0.67304 1.00000
  I22 I 0.34934 0.84919 0.32696 1.00000
  I23 I 0.15066 0.15081 0.82696 1.00000
  I24 I 0.65066 0.34919 0.17304 1.00000
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