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GaCuH6Os

Alexandria ALEX

Alex-ID: agm007664786 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
GaCuH6Os
Alex-ID
agm007664786
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
89.44
ų
Cell a
4.7862
Å
Cell b
4.7141
Å
Cell c
4.8333
Å
α angle
63.27
°
β angle
69.79
°
γ angle
70.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCuH6Os
Ga
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.0353
eV/atom
Corrected total energy
-38.1752
eV
Raw total energy
-38.1752
eV

Electronic Structure

Indirect band gap
1.5552
eV
Direct band gap
1.6027
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_179_spg8

Decomposition

CuH4 Ga3Os H2 Os

Computed at

2024-02-08 22:39:07

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: agm007664786).

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 agm007664786
data_agm007664786
_cell_length_a     4.78622
_cell_length_b     4.71412
_cell_length_c     4.83331
_cell_angle_alpha  63.26913
_cell_angle_beta   69.79412
_cell_angle_gamma  70.84974
_cell_volume       89.44319
_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 0.02244 0.91526 0.71052 1.00000
  Cu1 Cu 0.44447 0.21439 0.19392 1.00000
  H1 H 0.72892 0.49238 0.94596 1.00000
  H2 H 0.61005 0.82300 0.14333 1.00000
  H3 H 0.58871 0.19759 0.50594 1.00000
  H4 H 0.25358 0.63797 0.14763 1.00000
  H5 H 0.59049 0.68707 0.57430 1.00000
  H6 H 0.26048 0.17252 0.94764 1.00000
  Os1 Os 0.50094 0.85968 0.83085 1.00000
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