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Y(GaH4)3

Alexandria ALEX

Alex-ID: agm075806536 · Space group: P1 (#1)

Basic Information

Formula
Y(GaH4)3
Alex-ID
agm075806536
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
183.29
ų
Cell a
5.9397
Å
Cell b
6.5254
Å
Cell c
6.6605
Å
α angle
55.41
°
β angle
63.74
°
γ angle
63.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(GaH4)3
Y
1.00 · 6.3%
Ga
3.00 · 18.8%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.1063
eV/atom
Corrected total energy
-56.1282
eV
Raw total energy
-56.1282
eV

Electronic Structure

Indirect band gap
2.1227
eV
Direct band gap
2.1866
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_916_spg1

Decomposition

GaH6 YH3 Ga

Computed at

2025-05-26 11:51:09

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: agm075806536).

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 agm075806536
data_agm075806536
_cell_length_a     5.93973
_cell_length_b     6.52541
_cell_length_c     6.66046
_cell_angle_alpha  55.41026
_cell_angle_beta   63.74095
_cell_angle_gamma  63.02723
_cell_volume       183.28823
_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 0.34126 0.04465 0.96001 1.00000
  Ga1 Ga 0.06039 0.67226 0.89266 1.00000
  Ga2 Ga 0.68758 0.95623 0.35398 1.00000
  Ga3 Ga 0.34758 0.54121 0.45464 1.00000
  H1 H 0.12559 0.36494 0.06437 1.00000
  H2 H 0.98496 0.19641 0.46725 1.00000
  H3 H 0.15533 0.77916 0.59066 1.00000
  H4 H 0.74838 0.78426 0.96635 1.00000
  H5 H 0.53224 0.06511 0.56271 1.00000
  H6 H 0.97910 0.25910 0.53623 1.00000
  H7 H 0.51930 0.35565 0.68328 1.00000
  H8 H 0.49632 0.09826 0.17090 1.00000
  H9 H 0.77208 0.65609 0.48174 1.00000
  H10 H 0.92374 0.09268 0.17280 1.00000
  H11 H 0.19429 0.78039 0.96420 1.00000
  H12 H 0.13186 0.35360 0.67821 1.00000
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