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YAlH6

Alexandria ALEX

Alex-ID: agm092844150 · Space group: Amm2 (#38)

Basic Information

Formula
YAlH6
Alex-ID
agm092844150
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
72.63
ų
Cell a
4.1846
Å
Cell b
5.4752
Å
Cell c
3.4853
Å
α angle
90.00
°
β angle
114.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAlH6
Y
1.00 · 12.5%
Al
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
-0.3227
eV/atom
Corrected total energy
-32.2290
eV
Raw total energy
-32.2290
eV

Electronic Structure

Indirect band gap
2.3449
eV
Direct band gap
3.0622
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_9_spg156

Decomposition

YH3 AlH3

Computed at

2025-06-25 17:10:57

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: agm092844150).

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 agm092844150
data_agm092844150
_cell_length_a     4.18460
_cell_length_b     5.47516
_cell_length_c     3.48534
_cell_angle_alpha  90.00000
_cell_angle_beta   114.55312
_cell_angle_gamma  90.00000
_cell_volume       72.63312
_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 0.87936 0.00000 0.00222 1.00000
  Al1 Al 0.27034 0.50000 0.69748 1.00000
  H1 H 0.97977 0.24812 0.55233 1.00000
  H2 H 0.59607 0.30500 0.86072 1.00000
  H3 H 0.97977 0.75188 0.55233 1.00000
  H4 H 0.59607 0.69500 0.86072 1.00000
  H5 H 0.21432 0.50000 0.16963 1.00000
  H6 H 0.48606 0.00000 0.30627 1.00000
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