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LiMn2CrH8

Alexandria ALEX

Alex-ID: agm007443983 · Space group: I4/mmm (#139)

Basic Information

Formula
LiMn2CrH8
Alex-ID
agm007443983
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
73.34
ų
Cell a
4.1749
Å
Cell b
5.1391
Å
Cell c
4.1755
Å
α angle
113.95
°
β angle
90.00
°
γ angle
113.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn2CrH8
Li
1.00 · 8.3%
Mn
2.00 · 16.7%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.1424
eV/atom
Corrected total energy
-57.5031
eV
Raw total energy
-57.5031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.6957
Total magnetisation
7.7269
μB

Additional Information

Prototype ID

ABC2D8_929_spg12

Decomposition

LiMnH3 LiH9 MnH2 MnCrH2

Computed at

2024-02-09 02:12:24

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: agm007443983).

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 agm007443983
data_agm007443983
_cell_length_a     4.17493
_cell_length_b     5.13913
_cell_length_c     4.17551
_cell_angle_alpha  113.95155
_cell_angle_beta   90.00111
_cell_angle_gamma  113.97386
_cell_volume       73.33575
_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 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.25017 0.50001 0.74985 1.00000
  Mn2 Mn 0.74983 0.49999 0.25015 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.88832 0.25922 0.88842 1.00000
  H2 H 0.62920 0.74114 0.62906 1.00000
  H3 H 0.37100 0.25915 0.88830 1.00000
  H4 H 0.11168 0.74078 0.11158 1.00000
  H5 H 0.62900 0.74085 0.11170 1.00000
  H6 H 0.37080 0.25886 0.37094 1.00000
  H7 H 0.88839 0.25924 0.37103 1.00000
  H8 H 0.11161 0.74076 0.62897 1.00000
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