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Mn2Rh

Alexandria ALEX

Alex-ID: agm006212331 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Mn2Rh
Alex-ID
agm006212331
Elements
2
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
294.71
ų
Cell a
4.7046
Å
Cell b
4.7046
Å
Cell c
15.3756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Rh
Mn
16.00 · 66.7%
Rh
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1435
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-205.5116
eV
Raw total energy
-205.5116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
32.8269
Total magnetisation
7.4016
μB

Additional Information

Prototype ID

AB2_55_spg194

Decomposition

MnRh Mn

Computed at

2023-11-16 18:32:32.792306

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: agm006212331).

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 agm006212331
data_agm006212331
_cell_length_a     4.70457
_cell_length_b     4.70457
_cell_length_c     15.37560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       294.71469
_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 0.66667 0.33333 0.12823 1.00000
  Mn2 Mn 0.33333 0.66667 0.87177 1.00000
  Mn3 Mn 0.33333 0.66667 0.62823 1.00000
  Mn4 Mn 0.66667 0.33333 0.37177 1.00000
  Mn5 Mn 0.00000 0.50000 0.00000 1.00000
  Mn6 Mn 0.50000 0.50000 0.00000 1.00000
  Mn7 Mn 0.50000 0.00000 0.00000 1.00000
  Mn8 Mn 0.00000 0.50000 0.50000 1.00000
  Mn9 Mn 0.50000 0.50000 0.50000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  Mn11 Mn 0.31955 0.15978 0.25000 1.00000
  Mn12 Mn 0.84022 0.15978 0.25000 1.00000
  Mn13 Mn 0.84022 0.68045 0.25000 1.00000
  Mn14 Mn 0.68045 0.84022 0.75000 1.00000
  Mn15 Mn 0.15978 0.84022 0.75000 1.00000
  Mn16 Mn 0.15978 0.31955 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.09054 1.00000
  Rh2 Rh 0.00000 0.00000 0.90946 1.00000
  Rh3 Rh 0.00000 0.00000 0.59054 1.00000
  Rh4 Rh 0.00000 0.00000 0.40946 1.00000
  Rh5 Rh 0.66667 0.33333 0.84318 1.00000
  Rh6 Rh 0.33333 0.66667 0.15682 1.00000
  Rh7 Rh 0.33333 0.66667 0.34318 1.00000
  Rh8 Rh 0.66667 0.33333 0.65682 1.00000
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