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GaH9Os2

Alexandria ALEX

Alex-ID: agm101930147 · Space group: Cm (#8)

Basic Information

Formula
GaH9Os2
Alex-ID
agm101930147
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
92.88
ų
Cell a
6.2889
Å
Cell b
6.2889
Å
Cell c
2.8297
Å
α angle
90.16
°
β angle
89.84
°
γ angle
123.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH9Os2
Ga
1.00 · 8.3%
H
9.00 · 75.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2150
eV/atom
Formation energy
0.1856
eV/atom
Corrected total energy
-52.4189
eV
Raw total energy
-52.4189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
2.0762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Os H2 Ga3Os

Computed at

2025-06-13 15:37:43

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: agm101930147).

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 agm101930147
data_agm101930147
_cell_length_a     6.28888
_cell_length_b     6.28888
_cell_length_c     2.82973
_cell_angle_alpha  90.15901
_cell_angle_beta   89.84098
_cell_angle_gamma  123.91323
_cell_volume       92.87665
_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 0.94642 0.05358 0.99544 1.00000
  H1 H 0.24955 0.75045 0.48501 1.00000
  H2 H 0.02006 0.56427 0.01524 1.00000
  H3 H 0.51349 0.48651 0.01608 1.00000
  H4 H 0.22709 0.43217 0.47675 1.00000
  H5 H 0.77708 0.22292 0.49720 1.00000
  H6 H 0.46148 0.22010 0.49903 1.00000
  H7 H 0.77990 0.53852 0.49903 1.00000
  H8 H 0.43573 0.97994 0.01524 1.00000
  H9 H 0.56783 0.77291 0.47675 1.00000
  Os1 Os 0.34802 0.65198 0.01274 1.00000
  Os2 Os 0.67633 0.32367 0.00666 1.00000
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