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Mn2Rh3

Alexandria ALEX

Alex-ID: agm005506191 · Space group: Fdd2 (#43)

Basic Information

Formula
Mn2Rh3
Alex-ID
agm005506191
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
140.59
ų
Cell a
7.8355
Å
Cell b
6.8383
Å
Cell c
5.1394
Å
α angle
80.35
°
β angle
59.36
°
γ angle
40.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Rh3
Mn
4.00 · 40.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-0.0342
eV/atom
Corrected total energy
-81.1291
eV
Raw total energy
-81.1291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
13.2852
Total magnetisation
13.1169
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Mn3Rh13 MnRh

Computed at

2023-03-20 07:34:53.151567

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: agm005506191).

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 agm005506191
data_agm005506191
_cell_length_a     7.83548
_cell_length_b     6.83833
_cell_length_c     5.13945
_cell_angle_alpha  80.35065
_cell_angle_beta   59.36061
_cell_angle_gamma  40.28874
_cell_volume       140.59026
_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 0.54747 0.35347 0.89381 1.00000
  Mn2 Mn 0.20525 0.89381 0.35347 1.00000
  Mn3 Mn 0.89653 0.70253 0.04475 1.00000
  Mn4 Mn 0.35619 0.04475 0.70253 1.00000
  Rh1 Rh 0.44093 0.35971 0.46222 1.00000
  Rh2 Rh 0.73714 0.46222 0.35971 1.00000
  Rh3 Rh 0.89029 0.80907 0.51286 1.00000
  Rh4 Rh 0.78778 0.51286 0.80907 1.00000
  Rh5 Rh 0.06920 0.93080 0.93080 1.00000
  Rh6 Rh 0.31920 0.18080 0.18080 1.00000
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