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MnRh

Alexandria ALEX

Alex-ID: agm005489768 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MnRh
Alex-ID
agm005489768
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
113.37
ų
Cell a
4.0851
Å
Cell b
4.0851
Å
Cell c
7.8442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnRh
Mn
4.00 · 50.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3010
eV/atom
Formation energy
0.0865
eV/atom
Corrected total energy
-65.3922
eV
Raw total energy
-65.3922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
12.7615
Total magnetisation
2.6208
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

MnRh

Computed at

2023-03-19 02:22:00.346351

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: agm005489768).

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 agm005489768
data_agm005489768
_cell_length_a     4.08512
_cell_length_b     4.08512
_cell_length_c     7.84421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       113.36802
_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 0.25000 1.00000
  Mn2 Mn 0.00000 0.00000 0.75000 1.00000
  Mn3 Mn 0.33333 0.66667 0.75000 1.00000
  Mn4 Mn 0.66667 0.33333 0.25000 1.00000
  Rh1 Rh 0.33333 0.66667 0.08137 1.00000
  Rh2 Rh 0.66667 0.33333 0.58137 1.00000
  Rh3 Rh 0.66667 0.33333 0.91863 1.00000
  Rh4 Rh 0.33333 0.66667 0.41863 1.00000
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