Navigation

HEAS Data Platform · Materials Science Database

Li3CrH8

Alexandria ALEX

Alex-ID: agm006524980 · Space group: I4/mmm (#139)

Basic Information

Formula
Li3CrH8
Alex-ID
agm006524980
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.56
ų
Cell a
5.3440
Å
Cell b
5.3440
Å
Cell c
5.3440
Å
α angle
132.02
°
β angle
132.02
°
γ angle
70.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3CrH8
Li
3.00 · 25.0%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
-0.1711
eV/atom
Corrected total energy
-43.3354
eV
Raw total energy
-43.3354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
1.9180
Total magnetisation
1.8539
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

Li2CrH7 LiH

Computed at

2024-02-29 17:34:54.268907

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: agm006524980).

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 agm006524980
data_agm006524980
_cell_length_a     5.34400
_cell_length_b     5.34400
_cell_length_c     5.34400
_cell_angle_alpha  132.02126
_cell_angle_beta   132.02126
_cell_angle_gamma  70.19546
_cell_volume       82.56003
_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 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.25000 0.75000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.33608 0.88448 0.00000 1.00000
  H2 H 0.33608 0.33608 0.45161 1.00000
  H3 H 0.11552 0.11552 0.45161 1.00000
  H4 H 0.11552 0.66392 0.00000 1.00000
  H5 H 0.88448 0.33608 0.00000 1.00000
  H6 H 0.88448 0.88448 0.54839 1.00000
  H7 H 0.66392 0.66392 0.54839 1.00000
  H8 H 0.66392 0.11552 0.00000 1.00000
Get direct link