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Mg2InBi3

Alexandria ALEX

Alex-ID: agm071862652 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Mg2InBi3
Alex-ID
agm071862652
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
196.64
ų
Cell a
6.9628
Å
Cell b
6.9628
Å
Cell c
4.6899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2InBi3
Mg
2.00 · 33.3%
In
1.00 · 16.7%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
0.0647
eV/atom
Corrected total energy
-17.2134
eV
Raw total energy
-17.2134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0998
eV
DOS at Fermi level
3.3077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

Bi In Mg3Bi2

Computed at

2025-04-13 19:20:04

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: agm071862652).

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 agm071862652
data_agm071862652
_cell_length_a     6.96279
_cell_length_b     6.96279
_cell_length_c     4.68985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.13175
_cell_volume       196.64273
_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 0.66627 0.33373 0.00000 1.00000
  Mg2 Mg 0.33373 0.66627 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
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