Navigation

HEAS Data Platform · Materials Science Database

Li2AlCrH8

Alexandria ALEX

Alex-ID: agm004912979 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Li2AlCrH8
Alex-ID
agm004912979
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
77.91
ų
Cell a
2.9832
Å
Cell b
4.5955
Å
Cell c
5.6829
Å
α angle
89.98
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AlCrH8
Li
2.00 · 16.7%
Al
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.1545
eV/atom
Corrected total energy
-44.9684
eV
Raw total energy
-44.9684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
1.2976
Total magnetisation
-1.0187
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

AlH9 Li3AlH6 CrH

Computed at

2023-01-01 22:27:39.891064

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: agm004912979).

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 agm004912979
data_agm004912979
_cell_length_a     2.98317
_cell_length_b     4.59554
_cell_length_c     5.68292
_cell_angle_alpha  89.98375
_cell_angle_beta   89.99983
_cell_angle_gamma  89.97533
_cell_volume       77.90852
_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
  Li1 Li 0.49998 0.49988 0.76637 1.00000
  Li2 Li 0.50002 0.50012 0.23363 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00007 0.76115 0.22556 1.00000
  H2 H 0.50014 0.80328 0.99981 1.00000
  H3 H 0.99996 0.23894 0.22538 1.00000
  H4 H 0.99993 0.23885 0.77444 1.00000
  H5 H 0.49986 0.19672 0.00019 1.00000
  H6 H 0.00004 0.76106 0.77462 1.00000
  H7 H 0.50016 0.76609 0.50009 1.00000
  H8 H 0.49984 0.23391 0.49991 1.00000
Get direct link