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Li2Cr2H7

Alexandria ALEX

Alex-ID: agm006283755 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Li2Cr2H7
Alex-ID
agm006283755
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
160.53
ų
Cell a
6.1004
Å
Cell b
6.1004
Å
Cell c
6.1004
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cr2H7
Li
4.00 · 18.2%
Cr
4.00 · 18.2%
H
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.1379
eV/atom
Corrected total energy
-94.5394
eV
Raw total energy
-94.5394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3953
Total magnetisation
10.1197
μB

Additional Information

Prototype ID

A2B2C7_0_spg227

Decomposition

Li2CrH7 CrH LiH

Computed at

2024-02-21 20:33:47

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: agm006283755).

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 agm006283755
data_agm006283755
_cell_length_a     6.10035
_cell_length_b     6.10035
_cell_length_c     6.10035
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       160.52778
_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 0.62500 0.12500 0.12500 1.00000
  Li2 Li 0.12500 0.12500 0.62500 1.00000
  Li3 Li 0.12500 0.62500 0.12500 1.00000
  Li4 Li 0.12500 0.12500 0.12500 1.00000
  Cr1 Cr 0.62500 0.62500 0.62500 1.00000
  Cr2 Cr 0.62500 0.12500 0.62500 1.00000
  Cr3 Cr 0.62500 0.62500 0.12500 1.00000
  Cr4 Cr 0.12500 0.62500 0.62500 1.00000
  H1 H 0.96933 0.53067 0.96933 1.00000
  H2 H 0.96933 0.96933 0.53067 1.00000
  H3 H 0.71933 0.71933 0.28067 1.00000
  H4 H 0.71933 0.28067 0.71933 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.96933 0.53067 0.53067 1.00000
  H7 H 0.28067 0.71933 0.71933 1.00000
  H8 H 0.71933 0.28067 0.28067 1.00000
  H9 H 0.28067 0.71933 0.28067 1.00000
  H10 H 0.28067 0.28067 0.71933 1.00000
  H11 H 0.53067 0.96933 0.96933 1.00000
  H12 H 0.25000 0.25000 0.25000 1.00000
  H13 H 0.53067 0.53067 0.96933 1.00000
  H14 H 0.53067 0.96933 0.53067 1.00000
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