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LaAlH6

Alexandria ALEX

Alex-ID: agm079360135 · Space group: P1 (#1)

Basic Information

Formula
LaAlH6
Alex-ID
agm079360135
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
78.68
ų
Cell a
4.6593
Å
Cell b
4.7520
Å
Cell c
4.3273
Å
α angle
85.22
°
β angle
87.43
°
γ angle
55.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAlH6
La
1.00 · 12.5%
Al
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.4109
eV/atom
Corrected total energy
-31.3985
eV
Raw total energy
-31.3985
eV

Electronic Structure

Indirect band gap
2.5494
eV
Direct band gap
2.9333
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

LaAlH6

Computed at

2025-05-27 00:36:46

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: agm079360135).

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 agm079360135
data_agm079360135
_cell_length_a     4.65927
_cell_length_b     4.75204
_cell_length_c     4.32727
_cell_angle_alpha  85.21745
_cell_angle_beta   87.42727
_cell_angle_gamma  55.49577
_cell_volume       78.68058
_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
  La1 La 0.46634 0.74280 0.23068 1.00000
  Al1 Al 0.73978 0.12406 0.83127 1.00000
  H1 H 0.92990 0.13209 0.48762 1.00000
  H2 H 0.54774 0.93513 0.71149 1.00000
  H3 H 0.41346 0.55677 0.73797 1.00000
  H4 H 0.45778 0.24910 0.16338 1.00000
  H5 H 0.96598 0.25756 0.00641 1.00000
  H6 H 0.97903 0.75251 0.08117 1.00000
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