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La(AlH2)4

Alexandria ALEX

Alex-ID: agm007338117 · Space group: C2/m (#12)

Basic Information

Formula
La(AlH2)4
Alex-ID
agm007338117
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.96
ų
Cell a
6.7832
Å
Cell b
6.7832
Å
Cell c
5.7190
Å
α angle
118.66
°
β angle
118.66
°
γ angle
49.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(AlH2)4
La
1.00 · 7.7%
Al
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2930
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-45.8963
eV
Raw total energy
-45.8963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_513_spg12

Decomposition

AlH3 LaAlH6 Al

Computed at

2024-03-05 20:36:35.389358

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: agm007338117).

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 agm007338117
data_agm007338117
_cell_length_a     6.78323
_cell_length_b     6.78323
_cell_length_c     5.71897
_cell_angle_alpha  118.66209
_cell_angle_beta   118.66209
_cell_angle_gamma  49.52313
_cell_volume       169.96257
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.25455 0.74545 0.50000 1.00000
  Al2 Al 0.74545 0.25455 0.50000 1.00000
  Al3 Al 0.89403 0.89403 0.00870 1.00000
  Al4 Al 0.10597 0.10597 0.99130 1.00000
  H1 H 0.94434 0.42882 0.15526 1.00000
  H2 H 0.42882 0.94434 0.15526 1.00000
  H3 H 0.59980 0.59980 0.52718 1.00000
  H4 H 0.88880 0.88880 0.35459 1.00000
  H5 H 0.11120 0.11120 0.64541 1.00000
  H6 H 0.40020 0.40020 0.47282 1.00000
  H7 H 0.57118 0.05566 0.84474 1.00000
  H8 H 0.05566 0.57118 0.84474 1.00000
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