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GaH7W2

Alexandria ALEX

Alex-ID: agm006200973 · Space group: P1 (#1)

Basic Information

Formula
GaH7W2
Alex-ID
agm006200973
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
95.16
ų
Cell a
4.6937
Å
Cell b
4.7954
Å
Cell c
7.3767
Å
α angle
130.58
°
β angle
49.20
°
γ angle
118.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH7W2
H
7.00 · 70.0%
Ga
1.00 · 10.0%
W
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
0.0886
eV/atom
Corrected total energy
-50.7277
eV
Raw total energy
-50.7277
eV

Electronic Structure

Indirect band gap
0.0993
eV
Direct band gap
0.1821
eV
DOS at Fermi level
0.8580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_985_spg1

Decomposition

GaH9 W Ga4W

Computed at

2023-11-19 02:29:23

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: agm006200973).

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 agm006200973
data_agm006200973
_cell_length_a     4.69366
_cell_length_b     4.79543
_cell_length_c     7.37670
_cell_angle_alpha  130.57638
_cell_angle_beta   49.20383
_cell_angle_gamma  118.12325
_cell_volume       95.15961
_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
  H1 H 0.23723 0.04809 0.29224 1.00000
  H2 H 0.53068 0.87152 0.67162 1.00000
  H3 H 0.52765 0.51968 0.75397 1.00000
  H4 H 0.21784 0.40456 0.24296 1.00000
  H5 H 0.27155 0.81167 0.41780 1.00000
  H6 H 0.73286 0.06830 0.28912 1.00000
  H7 H 0.03543 0.50415 0.75658 1.00000
  Ga1 Ga 0.91124 0.25687 0.98685 1.00000
  W1 W 0.22504 0.89136 0.98717 1.00000
  W2 W 0.54287 0.68119 0.06985 1.00000
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