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MnRh5

Alexandria ALEX

Alex-ID: agm005457622 · Space group: F-43m (#216)

Basic Information

Formula
MnRh5
Alex-ID
agm005457622
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
92.89
ų
Cell a
5.0835
Å
Cell b
5.0835
Å
Cell c
5.0835
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnRh5
Mn
1.00 · 16.7%
Rh
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4115
eV/atom
Formation energy
0.3224
eV/atom
Corrected total energy
-43.9922
eV
Raw total energy
-43.9922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4416
Total magnetisation
1.3264
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

Mn3Rh13 Rh

Computed at

2023-03-21 14:21:38.137552

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: agm005457622).

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 agm005457622
data_agm005457622
_cell_length_a     5.08349
_cell_length_b     5.08349
_cell_length_c     5.08349
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       92.89053
_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 0.00000 0.00000 1.00000
  Rh1 Rh 0.87470 0.37510 0.37510 1.00000
  Rh2 Rh 0.75000 0.75000 0.75000 1.00000
  Rh3 Rh 0.37510 0.87470 0.37510 1.00000
  Rh4 Rh 0.37510 0.37510 0.37510 1.00000
  Rh5 Rh 0.37510 0.37510 0.87470 1.00000
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