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Li3CrH6

Alexandria ALEX

Alex-ID: agm006429263 · Space group: P2_1/c (#14)

Basic Information

Formula
Li3CrH6
Alex-ID
agm006429263
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
160.54
ų
Cell a
4.9032
Å
Cell b
4.7538
Å
Cell c
8.4037
Å
α angle
55.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3CrH6
Li
6.00 · 30.0%
Cr
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.2977
eV/atom
Corrected total energy
-75.5606
eV
Raw total energy
-75.5606
eV

Electronic Structure

Indirect band gap
1.9398
eV
Direct band gap
1.9493
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9992
μB

Additional Information

Prototype ID

AB3C6_1107_spg14

Decomposition

Li2CrH7 CrH LiH

Computed at

2024-02-28 12:49:23.537187

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: agm006429263).

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 agm006429263
data_agm006429263
_cell_length_a     4.90316
_cell_length_b     4.75381
_cell_length_c     8.40372
_cell_angle_alpha  55.04110
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.53575
_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 0.04375 0.75746 0.75551 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.95625 0.24254 0.24449 1.00000
  Li4 Li 0.45625 0.75746 0.25551 1.00000
  Li5 Li 0.00000 0.50000 0.50000 1.00000
  Li6 Li 0.54375 0.24254 0.74449 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81332 0.76260 0.94625 1.00000
  H2 H 0.78360 0.10710 0.57294 1.00000
  H3 H 0.56365 0.35080 0.26856 1.00000
  H4 H 0.43635 0.64920 0.73144 1.00000
  H5 H 0.21640 0.89290 0.42706 1.00000
  H6 H 0.18668 0.23740 0.05375 1.00000
  H7 H 0.68668 0.76260 0.44625 1.00000
  H8 H 0.71640 0.10710 0.07294 1.00000
  H9 H 0.93635 0.35080 0.76856 1.00000
  H10 H 0.06365 0.64920 0.23144 1.00000
  H11 H 0.28360 0.89290 0.92706 1.00000
  H12 H 0.31332 0.23740 0.55375 1.00000
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