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In5Bi

Alexandria ALEX

Alex-ID: agm005545754 · Space group: C2/m (#12)

Basic Information

Formula
In5Bi
Alex-ID
agm005545754
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.39
ų
Cell a
5.6542
Å
Cell b
5.9979
Å
Cell c
6.5640
Å
α angle
65.09
°
β angle
64.49
°
γ angle
61.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5Bi
In
5.00 · 83.3%
Bi
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
0.0533
eV/atom
Corrected total energy
-17.4092
eV
Raw total energy
-17.4092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
2.4828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_33_spg155

Decomposition

Bi In

Computed at

2023-05-29 05:03:45.720086

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: agm005545754).

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 agm005545754
data_agm005545754
_cell_length_a     5.65421
_cell_length_b     5.99789
_cell_length_c     6.56397
_cell_angle_alpha  65.08666
_cell_angle_beta   64.48799
_cell_angle_gamma  61.87805
_cell_volume       170.39377
_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 0.03095 0.93555 0.00254 1.00000
  In2 In 0.69452 0.61040 0.00057 1.00000
  In3 In 0.35717 0.28881 0.99686 1.00000
  In4 In 0.36531 0.78336 0.48602 1.00000
  In5 In 0.02434 0.43870 0.51263 1.00000
  Bi1 Bi 0.69439 0.10984 0.50138 1.00000
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