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Mn3RhCl8

Alexandria ALEX

Alex-ID: agm005997604 · Space group: C222 (#21)

Basic Information

Formula
Mn3RhCl8
Alex-ID
agm005997604
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
282.95
ų
Cell a
6.4073
Å
Cell b
6.4073
Å
Cell c
7.3517
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3RhCl8
Mn
3.00 · 25.0%
Rh
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-1.2439
eV/atom
Corrected total energy
-59.8176
eV
Raw total energy
-59.8176
eV

Electronic Structure

Indirect band gap
0.2933
eV
Direct band gap
0.2933
eV
DOS at Fermi level
0.3692
Total magnetisation
16.0083
μB

Additional Information

Prototype ID

AB3C8_54_spg21

Decomposition

RhCl3 Rh MnCl2

Computed at

2023-09-07 22:51:51.535631

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: agm005997604).

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 agm005997604
data_agm005997604
_cell_length_a     6.40729
_cell_length_b     6.40729
_cell_length_c     7.35169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.36615
_cell_volume       282.94501
_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 0.00000 0.50000 0.24692 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.75308 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.72387 0.27613 0.50000 1.00000
  Cl2 Cl 0.73777 0.26223 0.00000 1.00000
  Cl3 Cl 0.72842 0.75753 0.74950 1.00000
  Cl4 Cl 0.75753 0.72842 0.25050 1.00000
  Cl5 Cl 0.24247 0.27158 0.25050 1.00000
  Cl6 Cl 0.27158 0.24247 0.74950 1.00000
  Cl7 Cl 0.26223 0.73777 0.00000 1.00000
  Cl8 Cl 0.27613 0.72387 0.50000 1.00000
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