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LiMnH6Rh

Alexandria ALEX

Alex-ID: agm007106980 · Space group: P1 (#1)

Basic Information

Formula
LiMnH6Rh
Alex-ID
agm007106980
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
70.95
ų
Cell a
4.9185
Å
Cell b
5.6506
Å
Cell c
3.6540
Å
α angle
120.95
°
β angle
72.35
°
γ angle
125.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnH6Rh
Li
1.00 · 11.1%
Mn
1.00 · 11.1%
H
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-0.1144
eV/atom
Corrected total energy
-38.9024
eV
Raw total energy
-38.9024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
1.1511
Total magnetisation
3.8241
μB

Additional Information

Prototype ID

ABCD6_234_spg1

Decomposition

MnH2 LiH3Rh H2

Computed at

2024-03-26 05:55:05.826993

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: agm007106980).

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 agm007106980
data_agm007106980
_cell_length_a     4.91852
_cell_length_b     5.65061
_cell_length_c     3.65400
_cell_angle_alpha  120.95358
_cell_angle_beta   72.35369
_cell_angle_gamma  125.44354
_cell_volume       70.95049
_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 0.55847 0.47741 0.32462 1.00000
  Mn1 Mn 0.92816 0.13855 0.92282 1.00000
  H1 H 0.75695 0.90220 0.28872 1.00000
  H2 H 0.31967 0.25540 0.70211 1.00000
  H3 H 0.99257 0.82687 0.66971 1.00000
  H4 H 0.20080 0.54913 0.26405 1.00000
  H5 H 0.77104 0.33843 0.71676 1.00000
  H6 H 0.44270 0.95485 0.98583 1.00000
  Rh1 Rh 0.44787 0.97323 0.50022 1.00000
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