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LiCrH6

Alexandria ALEX

Alex-ID: agm079307947 · Space group: Pm (#6)

Basic Information

Formula
LiCrH6
Alex-ID
agm079307947
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
45.12
ų
Cell a
3.0075
Å
Cell b
3.0251
Å
Cell c
5.9737
Å
α angle
103.97
°
β angle
120.17
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCrH6
Li
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.0603
eV/atom
Corrected total energy
-31.4583
eV
Raw total energy
-31.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2715
eV
DOS at Fermi level
0.7384
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC6_29_spg2

Decomposition

Li2CrH7 LiH9 CrH

Computed at

2025-06-26 20:39:39

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: agm079307947).

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 agm079307947
data_agm079307947
_cell_length_a     3.00753
_cell_length_b     3.02509
_cell_length_c     5.97367
_cell_angle_alpha  103.97046
_cell_angle_beta   120.17201
_cell_angle_gamma  90.00554
_cell_volume       45.11553
_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 0.80919 0.79553 0.43448 1.00000
  Cr1 Cr 0.88640 0.10074 0.01127 1.00000
  H1 H 0.20918 0.02119 0.83391 1.00000
  H2 H 0.22271 0.26213 0.34811 1.00000
  H3 H 0.55804 0.17822 0.18322 1.00000
  H4 H 0.70626 0.51501 0.83066 1.00000
  H5 H 0.05186 0.68041 0.17715 1.00000
  H6 H 0.55635 0.94678 0.68120 1.00000
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