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InBiI4

Alexandria ALEX

Alex-ID: agm005779175 · Space group: C2/c (#15)

Basic Information

Formula
InBiI4
Alex-ID
agm005779175
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
612.49
ų
Cell a
7.8040
Å
Cell b
8.8328
Å
Cell c
10.5335
Å
α angle
108.15
°
β angle
104.39
°
γ angle
106.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBiI4
In
2.00 · 16.7%
Bi
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.4465
eV/atom
Corrected total energy
-31.0607
eV
Raw total energy
-31.0607
eV

Electronic Structure

Indirect band gap
1.7953
eV
Direct band gap
1.9095
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1331_spg15

Decomposition

BiI3 InI

Computed at

2023-07-28 14:19:28.619424

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: agm005779175).

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 agm005779175
data_agm005779175
_cell_length_a     7.80399
_cell_length_b     8.83281
_cell_length_c     10.53355
_cell_angle_alpha  108.15076
_cell_angle_beta   104.38739
_cell_angle_gamma  106.91070
_cell_volume       612.49136
_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
  In1 In 0.56876 0.31876 0.63752 1.00000
  In2 In 0.43124 0.68124 0.36248 1.00000
  Bi1 Bi 0.68246 0.93246 0.86493 1.00000
  Bi2 Bi 0.31754 0.06754 0.13507 1.00000
  I1 I 0.05039 0.26875 0.11023 1.00000
  I2 I 0.19745 0.97023 0.36243 1.00000
  I3 I 0.55984 0.84148 0.11023 1.00000
  I4 I 0.66498 0.39220 0.36243 1.00000
  I5 I 0.33502 0.60780 0.63757 1.00000
  I6 I 0.44016 0.15852 0.88977 1.00000
  I7 I 0.80255 0.02977 0.63757 1.00000
  I8 I 0.94961 0.73125 0.88977 1.00000
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