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Mg8In2Ga

Alexandria ALEX

Alex-ID: agm005890520 · Space group: C2/m (#12)

Basic Information

Formula
Mg8In2Ga
Alex-ID
agm005890520
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.95
ų
Cell a
4.4102
Å
Cell b
7.1702
Å
Cell c
8.3602
Å
α angle
105.56
°
β angle
105.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8In2Ga
Mg
8.00 · 72.7%
In
2.00 · 18.2%
Ga
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-21.9573
eV
Raw total energy
-21.9573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Mg3In Mg2Ga

Computed at

2023-09-26 23:58:46

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: agm005890520).

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 agm005890520
data_agm005890520
_cell_length_a     4.41025
_cell_length_b     7.17024
_cell_length_c     8.36020
_cell_angle_alpha  105.56146
_cell_angle_beta   105.29356
_cell_angle_gamma  90.00000
_cell_volume       244.94763
_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 0.59053 0.45083 0.18106 1.00000
  Mg2 Mg 0.32176 0.08656 0.64352 1.00000
  Mg3 Mg 0.13572 0.18167 0.27144 1.00000
  Mg4 Mg 0.04279 0.73491 0.08559 1.00000
  Mg5 Mg 0.86428 0.81833 0.72855 1.00000
  Mg6 Mg 0.67824 0.91344 0.35648 1.00000
  Mg7 Mg 0.40947 0.54917 0.81894 1.00000
  Mg8 Mg 0.95721 0.26509 0.91441 1.00000
  In1 In 0.22283 0.64768 0.44565 1.00000
  In2 In 0.77717 0.35232 0.55435 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
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