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Mn2Rh

Alexandria ALEX

Alex-ID: agm002289552 · Space group: Pnma (#62)

Basic Information

Formula
Mn2Rh
Alex-ID
agm002289552
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
161.24
ų
Cell a
3.7533
Å
Cell b
5.3004
Å
Cell c
8.1049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Rh
Mn
8.00 · 66.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.1202
eV/atom
Corrected total energy
-104.2045
eV
Raw total energy
-104.2045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.5413
Total magnetisation
1.8055
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

MnRh Mn

Computed at

2023-03-26 06:48:00.677847

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: agm002289552).

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 agm002289552
data_agm002289552
_cell_length_a     3.75335
_cell_length_b     5.30041
_cell_length_c     8.10493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.24155
_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 0.25000 0.89547 0.75090 1.00000
  Mn2 Mn 0.75000 0.10453 0.24910 1.00000
  Mn3 Mn 0.25000 0.39547 0.74910 1.00000
  Mn4 Mn 0.75000 0.60453 0.25090 1.00000
  Mn5 Mn 0.75000 0.14101 0.90896 1.00000
  Mn6 Mn 0.25000 0.85899 0.09104 1.00000
  Mn7 Mn 0.75000 0.64101 0.59104 1.00000
  Mn8 Mn 0.25000 0.35899 0.40896 1.00000
  Rh1 Rh 0.25000 0.85600 0.41641 1.00000
  Rh2 Rh 0.75000 0.14400 0.58359 1.00000
  Rh3 Rh 0.25000 0.35600 0.08360 1.00000
  Rh4 Rh 0.75000 0.64400 0.91641 1.00000
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