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YAl4GaH8

Alexandria ALEX

Alex-ID: agm006932010 · Space group: R3m (#160)

Basic Information

Formula
YAl4GaH8
Alex-ID
agm006932010
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
158.22
ų
Cell a
6.3536
Å
Cell b
6.3536
Å
Cell c
6.3536
Å
α angle
54.53
°
β angle
54.53
°
γ angle
54.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl4GaH8
Y
1.00 · 7.1%
Al
4.00 · 28.6%
Ga
1.00 · 7.1%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3184
eV/atom
Formation energy
0.0565
eV/atom
Corrected total energy
-49.6018
eV
Raw total energy
-49.6018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_115_spg160

Decomposition

Al19Ga AlGa4 AlH3 YH3

Computed at

2024-01-28 10:08:01.930320

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: agm006932010).

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 agm006932010
data_agm006932010
_cell_length_a     6.35359
_cell_length_b     6.35359
_cell_length_c     6.35359
_cell_angle_alpha  54.52575
_cell_angle_beta   54.52575
_cell_angle_gamma  54.52575
_cell_volume       158.21726
_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 0.99927 0.99927 0.99927 1.00000
  Al1 Al 0.67523 0.67523 0.67523 1.00000
  Al2 Al 0.99881 0.99881 0.49773 1.00000
  Al3 Al 0.99881 0.49773 0.99881 1.00000
  Al4 Al 0.49773 0.99881 0.99881 1.00000
  Ga1 Ga 0.33016 0.33016 0.33016 1.00000
  H1 H 0.25750 0.25750 0.82043 1.00000
  H2 H 0.25750 0.82043 0.25750 1.00000
  H3 H 0.82043 0.25750 0.25750 1.00000
  H4 H 0.21676 0.21676 0.21676 1.00000
  H5 H 0.74265 0.74265 0.17910 1.00000
  H6 H 0.74265 0.17910 0.74265 1.00000
  H7 H 0.17910 0.74265 0.74265 1.00000
  H8 H 0.78337 0.78337 0.78337 1.00000
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