Navigation

HEAS Data Platform · Materials Science Database

YGaH6

Alexandria ALEX

Alex-ID: agm076023219 · Space group: Cm (#8)

Basic Information

Formula
YGaH6
Alex-ID
agm076023219
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
78.77
ų
Cell a
4.7241
Å
Cell b
4.7241
Å
Cell c
5.1997
Å
α angle
57.40
°
β angle
122.60
°
γ angle
119.84
°

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
0.1818
eV/atom
Formation energy
-0.1813
eV/atom
Corrected total energy
-30.3809
eV
Raw total energy
-30.3809
eV

Electronic Structure

Indirect band gap
1.2924
eV
Direct band gap
2.0235
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_59_spg160

Decomposition

GaH6 YH3 Ga

Computed at

2025-06-26 00:37:37

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: agm076023219).

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 agm076023219
data_agm076023219
_cell_length_a     4.72408
_cell_length_b     4.72408
_cell_length_c     5.19974
_cell_angle_alpha  57.40490
_cell_angle_beta   122.59510
_cell_angle_gamma  119.84406
_cell_volume       78.77097
_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 0.30006 0.69994 0.66187 1.00000
  Ga1 Ga 0.07015 0.92985 0.94873 1.00000
  H1 H 0.32597 0.67403 0.27990 1.00000
  H2 H 0.83485 0.64929 0.73344 1.00000
  H3 H 0.79881 0.20119 0.62750 1.00000
  H4 H 0.76484 0.71551 0.13838 1.00000
  H5 H 0.35071 0.16515 0.73344 1.00000
  H6 H 0.28449 0.23516 0.13838 1.00000
Get direct link