Navigation

HEAS Data Platform · Materials Science Database

LiMn6Rh5

Alexandria ALEX

Alex-ID: agm006138142 · Space group: Cmmm (#65)

Basic Information

Formula
LiMn6Rh5
Alex-ID
agm006138142
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.82
ų
Cell a
4.3174
Å
Cell b
5.9990
Å
Cell c
6.8295
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn6Rh5
Mn
6.00 · 50.0%
Rh
5.00 · 41.7%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.1105
eV/atom
Corrected total energy
-95.0148
eV
Raw total energy
-95.0147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.7931
Total magnetisation
24.0791
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Li2Rh MnRh Mn

Computed at

2023-08-31 03:06:42.906089

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: agm006138142).

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 agm006138142
data_agm006138142
_cell_length_a     4.31742
_cell_length_b     5.99900
_cell_length_c     6.82951
_cell_angle_alpha  90.00001
_cell_angle_beta   71.57363
_cell_angle_gamma  90.00001
_cell_volume       167.81694
_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
  Mn1 Mn 0.83317 0.75081 0.33366 1.00000
  Mn2 Mn 0.83317 0.24919 0.33366 1.00000
  Mn3 Mn 0.50000 0.24919 1.00000 1.00000
  Mn4 Mn 0.50000 0.75081 0.00000 1.00000
  Mn5 Mn 0.16683 0.75081 0.66634 1.00000
  Mn6 Mn 0.16683 0.24919 0.66634 1.00000
  Rh1 Rh 0.66512 0.50000 0.66976 1.00000
  Rh2 Rh 0.33548 1.00000 0.32905 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.66452 0.00000 0.67095 1.00000
  Rh5 Rh 0.33488 0.50000 0.33024 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
Get direct link