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GaNiH6Os

Alexandria ALEX

Alex-ID: agm007664757 · Space group: P1 (#1)

Basic Information

Formula
GaNiH6Os
Alex-ID
agm007664757
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.32
ų
Cell a
4.8446
Å
Cell b
4.4331
Å
Cell c
5.3709
Å
α angle
96.67
°
β angle
123.14
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaNiH6Os
Ga
1.00 · 11.1%
Ni
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.0046
eV/atom
Corrected total energy
-39.5230
eV
Raw total energy
-39.5230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0355
eV
DOS at Fermi level
3.3505
Total magnetisation
0.1622
μB

Additional Information

Prototype ID

ABCD6_78_spg1

Decomposition

H2 Ga3Ni2 GaNi3H Os

Computed at

2024-02-08 08:40:15

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: agm007664757).

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 agm007664757
data_agm007664757
_cell_length_a     4.84458
_cell_length_b     4.43308
_cell_length_c     5.37091
_cell_angle_alpha  96.66539
_cell_angle_beta   123.14491
_cell_angle_gamma  109.45349
_cell_volume       84.32176
_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 0.83360 0.94187 0.85441 1.00000
  Ni1 Ni 0.86404 0.17093 0.31920 1.00000
  H1 H 0.13275 0.60663 0.39551 1.00000
  H2 H 0.41590 0.78297 0.06935 1.00000
  H3 H 0.27185 0.15744 0.54163 1.00000
  H4 H 0.94307 0.44972 0.64307 1.00000
  H5 H 0.79610 0.77494 0.41029 1.00000
  H6 H 0.51750 0.25550 0.04080 1.00000
  Os1 Os 0.22523 0.85985 0.72571 1.00000
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