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YAl2H3

Alexandria ALEX

Alex-ID: agm007373829 · Space group: Imma (#74)

Basic Information

Formula
YAl2H3
Alex-ID
agm007373829
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
146.40
ų
Cell a
6.1998
Å
Cell b
6.1998
Å
Cell c
6.1998
Å
α angle
138.30
°
β angle
105.12
°
γ angle
89.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl2H3
Y
2.00 · 16.7%
Al
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2676
eV/atom
Formation energy
-0.2058
eV/atom
Corrected total energy
-49.8157
eV
Raw total energy
-49.8157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1140
eV
DOS at Fermi level
1.6219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1740_spg15

Decomposition

YH3 Al

Computed at

2024-02-08 02:31:53

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: agm007373829).

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 agm007373829
data_agm007373829
_cell_length_a     6.19981
_cell_length_b     6.19981
_cell_length_c     6.19981
_cell_angle_alpha  138.29693
_cell_angle_beta   105.11505
_cell_angle_gamma  89.57826
_cell_volume       146.39885
_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 0.70392 0.25000 0.45392 1.00000
  Y2 Y 0.29608 0.75000 0.54608 1.00000
  Al1 Al 0.72269 0.56066 0.16203 1.00000
  Al2 Al 0.89863 0.06066 0.83797 1.00000
  Al3 Al 0.27731 0.43934 0.83797 1.00000
  Al4 Al 0.10137 0.93934 0.16203 1.00000
  H1 H 0.77718 0.75000 0.02718 1.00000
  H2 H 0.62780 0.62780 0.50000 1.00000
  H3 H 0.62780 0.12780 0.00000 1.00000
  H4 H 0.37220 0.87220 0.00000 1.00000
  H5 H 0.37220 0.37220 0.50000 1.00000
  H6 H 0.22282 0.25000 0.97282 1.00000
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