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Ga3H3Os2

Alexandria ALEX

Alex-ID: agm006344604 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ga3H3Os2
Alex-ID
agm006344604
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
91.59
ų
Cell a
4.1759
Å
Cell b
4.7082
Å
Cell c
5.1835
Å
α angle
93.30
°
β angle
114.35
°
γ angle
96.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3H3Os2
Ga
3.00 · 37.5%
H
3.00 · 37.5%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2378
eV/atom
Formation energy
0.1057
eV/atom
Corrected total energy
-40.4210
eV
Raw total energy
-40.4210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
2.4528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1531_spg2

Decomposition

Os H2 Ga3Os

Computed at

2024-02-24 09:03:51

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: agm006344604).

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 agm006344604
data_agm006344604
_cell_length_a     4.17591
_cell_length_b     4.70823
_cell_length_c     5.18348
_cell_angle_alpha  93.30093
_cell_angle_beta   114.34537
_cell_angle_gamma  96.67704
_cell_volume       91.59191
_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 0.33350 0.70137 0.07587 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ga3 Ga 0.66650 0.29863 0.92413 1.00000
  H1 H 0.25416 0.97511 0.50784 1.00000
  H2 H 0.74584 0.02489 0.49216 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.38381 0.22155 0.29782 1.00000
  Os2 Os 0.61619 0.77845 0.70218 1.00000
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