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Mn5Rh

Alexandria ALEX

Alex-ID: agm005457641 · Space group: Amm2 (#38)

Basic Information

Formula
Mn5Rh
Alex-ID
agm005457641
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
68.55
ų
Cell a
6.7002
Å
Cell b
6.7002
Å
Cell c
4.0589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Rh
Mn
5.00 · 83.3%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
0.0260
eV/atom
Corrected total energy
-53.0435
eV
Raw total energy
-53.0435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
7.0141
Total magnetisation
0.4390
μB

Additional Information

Prototype ID

AB5_269_spg38

Decomposition

MnRh Mn

Computed at

2023-03-21 13:56:11.229602

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: agm005457641).

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 agm005457641
data_agm005457641
_cell_length_a     6.70017
_cell_length_b     6.70017
_cell_length_c     4.05894
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.90053
_cell_volume       68.55216
_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 0.00582 0.99418 0.00000 1.00000
  Mn2 Mn 0.66684 0.33316 0.00000 1.00000
  Mn3 Mn 0.32864 0.67136 0.00000 1.00000
  Mn4 Mn 0.55979 0.44021 0.50000 1.00000
  Mn5 Mn 0.21826 0.78174 0.50000 1.00000
  Rh1 Rh 0.88732 0.11268 0.50000 1.00000
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