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In2GeBi3

Alexandria ALEX

Alex-ID: agm071975331 · Space group: P1 (#1)

Basic Information

Formula
In2GeBi3
Alex-ID
agm071975331
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
183.50
ų
Cell a
4.7836
Å
Cell b
6.9362
Å
Cell c
7.9690
Å
α angle
55.07
°
β angle
61.39
°
γ angle
62.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2GeBi3
In
2.00 · 33.3%
Ge
1.00 · 16.7%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
0.1136
eV/atom
Corrected total energy
-21.1182
eV
Raw total energy
-21.1182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_658_spg191

Decomposition

In Ge Bi

Computed at

2025-04-13 19:57:14

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: agm071975331).

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 agm071975331
data_agm071975331
_cell_length_a     4.78364
_cell_length_b     6.93617
_cell_length_c     7.96904
_cell_angle_alpha  55.07356
_cell_angle_beta   61.39090
_cell_angle_gamma  62.27932
_cell_volume       183.49675
_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 0.85335 0.16335 0.27553 1.00000
  In2 In 0.10493 0.47540 0.72500 1.00000
  Ge1 Ge 0.45466 0.97264 0.99256 1.00000
  Bi1 Bi 0.69480 0.71214 0.36469 1.00000
  Bi2 Bi 0.04284 0.09111 0.63449 1.00000
  Bi3 Bi 0.34941 0.58535 0.00773 1.00000
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