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MgGaH

Alexandria ALEX

Alex-ID: agm007361012 · Space group: C2/m (#12)

Basic Information

Formula
MgGaH
Alex-ID
agm007361012
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.34
ų
Cell a
4.7524
Å
Cell b
4.7524
Å
Cell c
6.8264
Å
α angle
77.28
°
β angle
102.72
°
γ angle
141.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGaH
Mg
2.00 · 33.3%
Ga
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1566
eV/atom
Formation energy
-0.0491
eV/atom
Corrected total energy
-16.0220
eV
Raw total energy
-16.0220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1363
eV
DOS at Fermi level
1.1211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_75_spg12

Decomposition

Mg2Ga5 MgGa MgH2

Computed at

2025-05-27 12:26:17

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: agm007361012).

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 agm007361012
data_agm007361012
_cell_length_a     4.75243
_cell_length_b     4.75243
_cell_length_c     6.82637
_cell_angle_alpha  77.28481
_cell_angle_beta   102.71519
_cell_angle_gamma  141.49671
_cell_volume       93.33954
_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 0.35560 0.64440 0.67912 1.00000
  Mg2 Mg 0.64440 0.35560 0.32088 1.00000
  Ga1 Ga 0.12667 0.87333 0.93334 1.00000
  Ga2 Ga 0.87333 0.12667 0.06666 1.00000
  H1 H 0.14301 0.85699 0.49003 1.00000
  H2 H 0.85699 0.14301 0.50997 1.00000
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