Navigation

HEAS Data Platform · Materials Science Database

LiCrCuH3

Alexandria ALEX

Alex-ID: agm007008985 · Space group: P2_1/m (#11)

Basic Information

Formula
LiCrCuH3
Alex-ID
agm007008985
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
98.98
ų
Cell a
2.5396
Å
Cell b
5.8799
Å
Cell c
6.6637
Å
α angle
95.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCrCuH3
Li
2.00 · 16.7%
Cr
2.00 · 16.7%
Cu
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1731
eV/atom
Formation energy
-0.0280
eV/atom
Corrected total energy
-51.1690
eV
Raw total energy
-51.1690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
3.0610
Total magnetisation
3.7204
μB

Additional Information

Prototype ID

ABCD3_47_spg11

Decomposition

Li2CrH7 CrH LiH Cu

Computed at

2024-01-27 13:02:15.653412

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: agm007008985).

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 agm007008985
data_agm007008985
_cell_length_a     2.53961
_cell_length_b     5.87990
_cell_length_c     6.66366
_cell_angle_alpha  95.87057
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       98.98418
_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 0.58387 0.28966 1.00000
  Li2 Li 0.25000 0.41613 0.71034 1.00000
  Cr1 Cr 0.25000 0.88739 0.63265 1.00000
  Cr2 Cr 0.75000 0.11261 0.36735 1.00000
  Cu1 Cu 0.25000 0.19487 0.03550 1.00000
  Cu2 Cu 0.75000 0.80513 0.96450 1.00000
  H1 H 0.25000 0.67210 0.06954 1.00000
  H2 H 0.75000 0.67156 0.63896 1.00000
  H3 H 0.75000 0.10576 0.63027 1.00000
  H4 H 0.75000 0.32790 0.93046 1.00000
  H5 H 0.25000 0.89424 0.36973 1.00000
  H6 H 0.25000 0.32844 0.36104 1.00000
Get direct link