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GaFeH6Os

Alexandria ALEX

Alex-ID: agm007664682 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
GaFeH6Os
Alex-ID
agm007664682
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
83.09
ų
Cell a
5.0229
Å
Cell b
5.5008
Å
Cell c
4.6290
Å
α angle
122.87
°
β angle
79.71
°
γ angle
127.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFeH6Os
Ga
1.00 · 11.1%
Fe
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
0.0312
eV/atom
Corrected total energy
-41.8796
eV
Raw total energy
-41.8796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1063
eV
DOS at Fermi level
1.8390
Total magnetisation
2.9993
μB

Additional Information

Prototype ID

ABCD6_274_spg1

Decomposition

H2 FeH Ga3Os Os

Computed at

2024-02-08 23:01:16

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: agm007664682).

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 agm007664682
data_agm007664682
_cell_length_a     5.02293
_cell_length_b     5.50084
_cell_length_c     4.62905
_cell_angle_alpha  122.86892
_cell_angle_beta   79.70792
_cell_angle_gamma  127.43030
_cell_volume       83.08611
_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 0.62115 0.85651 0.06731 1.00000
  Fe1 Fe 0.08779 0.80651 0.18110 1.00000
  H1 H 0.85769 0.33297 0.72117 1.00000
  H2 H 0.37134 0.27587 0.29054 1.00000
  H3 H 0.38949 0.21105 0.67311 1.00000
  H4 H 0.99185 0.45888 0.23841 1.00000
  H5 H 0.80686 0.78586 0.49798 1.00000
  H6 H 0.14361 0.81306 0.78346 1.00000
  Os1 Os 0.73031 0.45919 0.54697 1.00000
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