Navigation

HEAS Data Platform · Materials Science Database

Mg2In5Bi4

Alexandria ALEX

Alex-ID: agm005683161 · Space group: P2/m (#10)

Basic Information

Formula
Mg2In5Bi4
Alex-ID
agm005683161
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
321.08
ų
Cell a
3.4354
Å
Cell b
8.6136
Å
Cell c
10.8964
Å
α angle
84.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In5Bi4
Mg
2.00 · 18.2%
In
5.00 · 45.5%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
0.0046
eV/atom
Corrected total energy
-32.5109
eV
Raw total energy
-32.5109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Bi In Mg3Bi2

Computed at

2023-06-22 02:23:41.954032

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: agm005683161).

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 agm005683161
data_agm005683161
_cell_length_a     3.43537
_cell_length_b     8.61362
_cell_length_c     10.89643
_cell_angle_alpha  84.73482
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99997
_cell_volume       321.07527
_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
  Mg1 Mg 1.00000 0.93287 0.63966 1.00000
  Mg2 Mg 0.00000 0.06713 0.36034 1.00000
  In1 In 0.00000 0.45676 0.31116 1.00000
  In2 In 1.00000 0.82140 0.14716 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.17860 0.85284 1.00000
  In5 In 1.00000 0.54324 0.68884 1.00000
  Bi1 Bi 0.50000 0.24142 0.55595 1.00000
  Bi2 Bi 0.50000 0.82061 0.87049 1.00000
  Bi3 Bi 0.50000 0.75858 0.44405 1.00000
  Bi4 Bi 0.50000 0.17939 0.12951 1.00000
Get direct link