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YGaH6

Alexandria ALEX

Alex-ID: agm007358216 · Space group: C2/m (#12)

Basic Information

Formula
YGaH6
Alex-ID
agm007358216
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
69.56
ų
Cell a
4.3587
Å
Cell b
4.3587
Å
Cell c
3.9189
Å
α angle
76.35
°
β angle
76.35
°
γ angle
94.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGaH6
Y
1.00 · 12.5%
Ga
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
-0.1811
eV/atom
Corrected total energy
-30.3798
eV
Raw total energy
-30.3798
eV

Electronic Structure

Indirect band gap
1.0258
eV
Direct band gap
1.5406
eV
DOS at Fermi level
-0.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_46_spg2

Decomposition

GaH6 YH3 Ga

Computed at

2024-02-08 04:19:16

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: agm007358216).

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 agm007358216
data_agm007358216
_cell_length_a     4.35875
_cell_length_b     4.35875
_cell_length_c     3.91893
_cell_angle_alpha  76.34596
_cell_angle_beta   76.34596
_cell_angle_gamma  94.68204
_cell_volume       69.55790
_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 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.29011 0.29011 0.61927 1.00000
  H2 H 0.30227 0.93306 0.20416 1.00000
  H3 H 0.93306 0.30227 0.20416 1.00000
  H4 H 0.69773 0.06694 0.79584 1.00000
  H5 H 0.70989 0.70989 0.38073 1.00000
  H6 H 0.06694 0.69773 0.79584 1.00000
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