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Mg2GaH3

Alexandria ALEX

Alex-ID: agm007376231 · Space group: C2/m (#12)

Basic Information

Formula
Mg2GaH3
Alex-ID
agm007376231
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.68
ų
Cell a
2.9415
Å
Cell b
7.5103
Å
Cell c
7.8377
Å
α angle
70.65
°
β angle
79.15
°
γ angle
78.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2GaH3
Mg
4.00 · 33.3%
Ga
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-0.0674
eV/atom
Corrected total energy
-32.6841
eV
Raw total energy
-32.6841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4359
eV
DOS at Fermi level
0.6416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_432_spg12

Decomposition

Mg2Ga5 MgGa MgH2

Computed at

2025-05-26 21:14:07

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: agm007376231).

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 agm007376231
data_agm007376231
_cell_length_a     2.94145
_cell_length_b     7.51031
_cell_length_c     7.83774
_cell_angle_alpha  70.64527
_cell_angle_beta   79.15400
_cell_angle_gamma  78.51048
_cell_volume       158.68293
_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 0.49601 0.27184 0.74045 1.00000
  Mg2 Mg 0.50399 0.72816 0.25955 1.00000
  Mg3 Mg 0.17532 0.34309 0.31052 1.00000
  Mg4 Mg 0.82468 0.65691 0.68948 1.00000
  Ga1 Ga 0.10528 0.89514 0.89459 1.00000
  Ga2 Ga 0.89472 0.10486 0.10541 1.00000
  H1 H 0.64777 0.22756 0.48309 1.00000
  H2 H 0.97793 0.41197 0.63495 1.00000
  H3 H 0.32419 0.51106 0.83952 1.00000
  H4 H 0.67581 0.48894 0.16048 1.00000
  H5 H 0.02207 0.58803 0.36505 1.00000
  H6 H 0.35223 0.77244 0.51691 1.00000
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