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MnRh2

Alexandria ALEX

Alex-ID: agm005451839 · Space group: C2/m (#12)

Basic Information

Formula
MnRh2
Alex-ID
agm005451839
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.04
ų
Cell a
5.2473
Å
Cell b
5.2473
Å
Cell c
6.2478
Å
α angle
74.50
°
β angle
74.50
°
γ angle
30.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnRh2
Mn
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-0.0294
eV/atom
Corrected total energy
-47.9214
eV
Raw total energy
-47.9214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
8.0285
Total magnetisation
6.3790
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

Mn3Rh13 MnRh

Computed at

2023-03-21 14:24:58.488995

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: agm005451839).

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 agm005451839
data_agm005451839
_cell_length_a     5.24732
_cell_length_b     5.24732
_cell_length_c     6.24779
_cell_angle_alpha  74.49613
_cell_angle_beta   74.49613
_cell_angle_gamma  30.55990
_cell_volume       84.04115
_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 0.63791 0.63791 0.96514 1.00000
  Mn2 Mn 0.36209 0.36209 0.03486 1.00000
  Rh1 Rh 0.02042 0.02042 0.70681 1.00000
  Rh2 Rh 0.97958 0.97958 0.29319 1.00000
  Rh3 Rh 0.70000 0.70000 0.34923 1.00000
  Rh4 Rh 0.30000 0.30000 0.65077 1.00000
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