Navigation

HEAS Data Platform · Materials Science Database

In6BiI12

Alexandria ALEX

Alex-ID: agm006111759 · Space group: R-3 (#148)

Basic Information

Formula
In6BiI12
Alex-ID
agm006111759
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
850.74
ų
Cell a
10.0211
Å
Cell b
10.0211
Å
Cell c
10.0211
Å
α angle
69.35
°
β angle
69.35
°
γ angle
69.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6BiI12
In
6.00 · 31.6%
Bi
1.00 · 5.3%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.3391
eV/atom
Corrected total energy
-45.5436
eV
Raw total energy
-45.5436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_235_spg148

Decomposition

InI2 BiI3 InI

Computed at

2023-08-25 20:03:48.359531

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: agm006111759).

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 agm006111759
data_agm006111759
_cell_length_a     10.02113
_cell_length_b     10.02113
_cell_length_c     10.02112
_cell_angle_alpha  69.35152
_cell_angle_beta   69.35150
_cell_angle_gamma  69.35150
_cell_volume       850.73813
_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 0.17473 0.29534 0.53101 1.00000
  In2 In 0.70466 0.46899 0.82527 1.00000
  In3 In 0.46899 0.82527 0.70466 1.00000
  In4 In 0.82527 0.70466 0.46899 1.00000
  In5 In 0.29534 0.53101 0.17473 1.00000
  In6 In 0.53101 0.17473 0.29534 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  I1 I 0.48732 0.15675 0.63080 1.00000
  I2 I 0.15675 0.63080 0.48732 1.00000
  I3 I 0.63080 0.48732 0.15675 1.00000
  I4 I 0.51268 0.84325 0.36920 1.00000
  I5 I 0.84325 0.36920 0.51268 1.00000
  I6 I 0.36920 0.51268 0.84325 1.00000
  I7 I 0.13035 0.95675 0.68205 1.00000
  I8 I 0.31795 0.86965 0.04325 1.00000
  I9 I 0.04325 0.31795 0.86965 1.00000
  I10 I 0.86965 0.04325 0.31795 1.00000
  I11 I 0.68205 0.13035 0.95675 1.00000
  I12 I 0.95675 0.68205 0.13035 1.00000
Get direct link