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Ga(MoH4)2

Alexandria ALEX

Alex-ID: agm006560552 · Space group: Immm (#71)

Basic Information

Formula
Ga(MoH4)2
Alex-ID
agm006560552
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
75.37
ų
Cell a
5.3630
Å
Cell b
5.3630
Å
Cell c
5.3630
Å
α angle
146.12
°
β angle
116.84
°
γ angle
73.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(MoH4)2
Ga
1.00 · 9.1%
Mo
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2329
eV/atom
Formation energy
0.1849
eV/atom
Corrected total energy
-48.5759
eV
Raw total energy
-48.5759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_134_spg2

Decomposition

Mo2H3 Ga4Mo H2

Computed at

2024-10-14 14:41:17.854229

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: agm006560552).

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 agm006560552
data_agm006560552
_cell_length_a     5.36302
_cell_length_b     5.36302
_cell_length_c     5.36302
_cell_angle_alpha  146.11746
_cell_angle_beta   116.83916
_cell_angle_gamma  73.64012
_cell_volume       75.37319
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.29146 0.29146 0.00000 1.00000
  Mo2 Mo 0.70854 0.70854 0.00000 1.00000
  H1 H 0.54028 0.84117 0.69910 1.00000
  H2 H 0.85793 0.15883 0.69910 1.00000
  H3 H 0.83338 0.33338 0.50000 1.00000
  H4 H 0.35196 0.50000 0.85196 1.00000
  H5 H 0.16662 0.66662 0.50000 1.00000
  H6 H 0.14207 0.84117 0.30090 1.00000
  H7 H 0.45972 0.15883 0.30090 1.00000
  H8 H 0.64804 0.50000 0.14804 1.00000
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