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GaMo(H4Os)2

Alexandria ALEX

Alex-ID: agm007477478 · Space group: P-1 (#2)

Basic Information

Formula
GaMo(H4Os)2
Alex-ID
agm007477478
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.00
ų
Cell a
4.4246
Å
Cell b
4.5685
Å
Cell c
5.6620
Å
α angle
91.16
°
β angle
60.70
°
γ angle
84.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaMo(H4Os)2
Ga
1.00 · 8.3%
Mo
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2578
eV/atom
Formation energy
0.2121
eV/atom
Corrected total energy
-59.6932
eV
Raw total energy
-59.6931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
4.9171
Total magnetisation
0.4427
μB

Additional Information

Prototype ID

ABC2D8_435_spg2

Decomposition

MoOs7 Mo2H3 Ga3Os H2

Computed at

2024-03-05 21:53:22.066901

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: agm007477478).

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 agm007477478
data_agm007477478
_cell_length_a     4.42464
_cell_length_b     4.56853
_cell_length_c     5.66203
_cell_angle_alpha  91.15669
_cell_angle_beta   60.70243
_cell_angle_gamma  84.26856
_cell_volume       98.99917
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.80120 0.75193 0.34899 1.00000
  H2 H 0.50190 0.35370 0.86820 1.00000
  H3 H 0.19880 0.24807 0.65101 1.00000
  H4 H 0.49810 0.64630 0.13180 1.00000
  H5 H 0.26851 0.68014 0.58307 1.00000
  H6 H 0.73149 0.31986 0.41693 1.00000
  H7 H 0.60686 0.83499 0.76209 1.00000
  H8 H 0.39314 0.16501 0.23791 1.00000
  Os1 Os 0.87563 0.55511 0.79763 1.00000
  Os2 Os 0.12437 0.44489 0.20236 1.00000
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