Navigation

HEAS Data Platform · Materials Science Database

Li2CrH7

Alexandria ALEX

Alex-ID: agm007299384 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Li2CrH7
Alex-ID
agm007299384
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
132.04
ų
Cell a
6.4799
Å
Cell b
6.4799
Å
Cell c
8.6428
Å
α angle
37.15
°
β angle
37.15
°
γ angle
48.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CrH7
Li
4.00 · 20.0%
Cr
2.00 · 10.0%
H
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2295
eV/atom
Corrected total energy
-76.8489
eV
Raw total energy
-76.8489
eV

Electronic Structure

Indirect band gap
0.7527
eV
Direct band gap
1.1870
eV
DOS at Fermi level
-0.0910
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C7_11_spg15

Decomposition

Li2CrH7

Computed at

2024-02-09 10:57:56

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: agm007299384).

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 agm007299384
data_agm007299384
_cell_length_a     6.47992
_cell_length_b     6.47992
_cell_length_c     8.64280
_cell_angle_alpha  37.15480
_cell_angle_beta   37.15480
_cell_angle_gamma  48.59997
_cell_volume       132.04189
_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 0.65561 0.11971 0.56711 1.00000
  Li2 Li 0.11971 0.65561 0.06711 1.00000
  Li3 Li 0.88029 0.34439 0.93289 1.00000
  Li4 Li 0.34439 0.88029 0.43289 1.00000
  Cr1 Cr 0.76858 0.23142 0.75000 1.00000
  Cr2 Cr 0.23142 0.76858 0.25000 1.00000
  H1 H 0.52738 0.45373 0.64127 1.00000
  H2 H 0.45373 0.52738 0.14127 1.00000
  H3 H 0.02257 0.76587 0.54040 1.00000
  H4 H 0.35165 0.11823 0.08103 1.00000
  H5 H 0.07447 0.92553 0.75000 1.00000
  H6 H 0.76587 0.02257 0.04040 1.00000
  H7 H 0.88177 0.64835 0.41897 1.00000
  H8 H 0.11823 0.35165 0.58103 1.00000
  H9 H 0.23413 0.97743 0.95960 1.00000
  H10 H 0.92553 0.07447 0.25000 1.00000
  H11 H 0.64835 0.88177 0.91897 1.00000
  H12 H 0.97743 0.23413 0.45960 1.00000
  H13 H 0.54627 0.47262 0.85873 1.00000
  H14 H 0.47262 0.54627 0.35873 1.00000
Get direct link