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Mg2GaMoH6

Alexandria ALEX

Alex-ID: agm007684267 · Space group: P1 (#1)

Basic Information

Formula
Mg2GaMoH6
Alex-ID
agm007684267
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.54
ų
Cell a
5.0605
Å
Cell b
5.0764
Å
Cell c
5.1058
Å
α angle
69.72
°
β angle
68.10
°
γ angle
62.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2GaMoH6
Mg
2.00 · 20.0%
Ga
1.00 · 10.0%
Mo
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-0.1493
eV/atom
Corrected total energy
-37.9807
eV
Raw total energy
-37.9807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1121_spg1

Decomposition

Mg2MoH8 Ga4Mo MgH2 GaMo3

Computed at

2024-02-08 07:02:00

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: agm007684267).

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 agm007684267
data_agm007684267
_cell_length_a     5.06048
_cell_length_b     5.07636
_cell_length_c     5.10578
_cell_angle_alpha  69.72016
_cell_angle_beta   68.09875
_cell_angle_gamma  62.55527
_cell_volume       105.54067
_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 0.63253 0.69358 0.18157 1.00000
  Mg2 Mg 0.40924 0.38482 0.89716 1.00000
  Ga1 Ga 0.00781 0.12413 0.48295 1.00000
  Mo1 Mo 0.06446 0.99933 0.00552 1.00000
  H1 H 0.99670 0.77896 0.84974 1.00000
  H2 H 0.76183 0.94255 0.31381 1.00000
  H3 H 0.75718 0.35876 0.99590 1.00000
  H4 H 0.21575 0.63654 0.23444 1.00000
  H5 H 0.20115 0.26850 0.71690 1.00000
  H6 H 0.45337 0.81284 0.82200 1.00000
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