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Mg2GaAs

Alexandria ALEX

Alex-ID: agm002096830 · Space group: C2/m (#12)

Basic Information

Formula
Mg2GaAs
Alex-ID
agm002096830
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.97
ų
Cell a
4.2249
Å
Cell b
6.3269
Å
Cell c
7.2104
Å
α angle
78.88
°
β angle
90.03
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2GaAs
Mg
4.00 · 50.0%
Ga
2.00 · 25.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.3175
eV/atom
Corrected total energy
-24.2763
eV
Raw total energy
-24.2763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
2.2319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2931_spg12

Decomposition

Mg2Ga5 Mg3As2 MgGa

Computed at

2021-11-11 01:44:28.741640

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: agm002096830).

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 agm002096830
data_agm002096830
_cell_length_a     4.22486
_cell_length_b     6.32692
_cell_length_c     7.21041
_cell_angle_alpha  78.87638
_cell_angle_beta   90.02724
_cell_angle_gamma  70.62482
_cell_volume       177.97231
_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 0.85589 0.78442 0.92934 1.00000
  Mg2 Mg 0.14411 0.21558 0.07066 1.00000
  Mg3 Mg 0.36414 0.77357 0.47852 1.00000
  Mg4 Mg 0.63586 0.22643 0.52148 1.00000
  Ga1 Ga 0.01456 0.47111 0.68448 1.00000
  Ga2 Ga 0.98544 0.52889 0.31552 1.00000
  As1 As 0.24013 0.01906 0.75300 1.00000
  As2 As 0.75987 0.98094 0.24700 1.00000
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