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Ga2Mo2H7

Alexandria ALEX

Alex-ID: agm006341852 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ga2Mo2H7
Alex-ID
agm006341852
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.29
ų
Cell a
4.6005
Å
Cell b
4.6005
Å
Cell c
5.9803
Å
α angle
95.31
°
β angle
95.31
°
γ angle
111.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Mo2H7
Ga
2.00 · 18.2%
Mo
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
0.0826
eV/atom
Corrected total energy
-49.4900
eV
Raw total energy
-49.4900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_60_spg12

Decomposition

Mo2H3 Ga4Mo H2

Computed at

2024-02-24 16:53:40

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: agm006341852).

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 agm006341852
data_agm006341852
_cell_length_a     4.60048
_cell_length_b     4.60048
_cell_length_c     5.98025
_cell_angle_alpha  95.31293
_cell_angle_beta   95.31293
_cell_angle_gamma  111.33583
_cell_volume       116.29415
_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 0.93402 0.93402 0.21136 1.00000
  Ga2 Ga 0.06598 0.06598 0.78864 1.00000
  Mo1 Mo 0.69383 0.30617 0.00000 1.00000
  Mo2 Mo 0.30617 0.69383 0.00000 1.00000
  H1 H 0.95139 0.53191 0.78288 1.00000
  H2 H 0.46809 0.04861 0.21712 1.00000
  H3 H 0.04861 0.46809 0.21712 1.00000
  H4 H 0.53191 0.95139 0.78288 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  H6 H 0.55655 0.55655 0.21664 1.00000
  H7 H 0.44345 0.44345 0.78336 1.00000
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