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Y2GaH7

Alexandria ALEX

Alex-ID: agm006196828 · Space group: R-3m (#166)

Basic Information

Formula
Y2GaH7
Alex-ID
agm006196828
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.31
ų
Cell a
5.0591
Å
Cell b
5.0591
Å
Cell c
6.6875
Å
α angle
112.25
°
β angle
67.75
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2GaH7
Y
2.00 · 20.0%
H
7.00 · 70.0%
Ga
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3975
eV/atom
Formation energy
-0.1726
eV/atom
Corrected total energy
-40.3598
eV
Raw total energy
-40.3598
eV

Electronic Structure

Indirect band gap
0.1189
eV
Direct band gap
0.4400
eV
DOS at Fermi level
1.7847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_796_spg12

Decomposition

GaH6 YH3 Ga

Computed at

2023-11-19 00:03:58

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: agm006196828).

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 agm006196828
data_agm006196828
_cell_length_a     5.05914
_cell_length_b     5.05915
_cell_length_c     6.68749
_cell_angle_alpha  112.25072
_cell_angle_beta   67.74958
_cell_angle_gamma  119.99942
_cell_volume       133.31437
_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
  Y1 Y 0.35689 0.97187 0.84603 1.00000
  Y2 Y 0.58940 0.73979 0.14778 1.00000
  H1 H 0.11141 0.78038 0.14610 1.00000
  H2 H 0.83514 0.93090 0.84751 1.00000
  H3 H 0.39829 0.49423 0.84764 1.00000
  H4 H 0.11090 0.21769 0.14584 1.00000
  H5 H 0.47317 0.85542 0.49691 1.00000
  H6 H 0.54859 0.21733 0.14601 1.00000
  H7 H 0.83530 0.49416 0.84791 1.00000
  Ga1 Ga 0.97332 0.35562 0.99642 1.00000
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