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Mn2Rh

Alexandria ALEX

Alex-ID: agm005457628 · Space group: I4_1/amd (#141)

Basic Information

Formula
Mn2Rh
Alex-ID
agm005457628
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
78.45
ų
Cell a
7.2244
Å
Cell b
7.2244
Å
Cell c
7.2244
Å
α angle
152.84
°
β angle
152.84
°
γ angle
38.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Rh
Mn
4.00 · 66.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6378
eV/atom
Formation energy
0.4948
eV/atom
Corrected total energy
-48.4124
eV
Raw total energy
-48.4124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
9.8667
Total magnetisation
0.0101
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

MnRh Mn

Computed at

2023-03-21 13:21:21.462774

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: agm005457628).

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 agm005457628
data_agm005457628
_cell_length_a     7.22442
_cell_length_b     7.22442
_cell_length_c     7.22442
_cell_angle_alpha  152.83693
_cell_angle_beta   152.83693
_cell_angle_gamma  38.79235
_cell_volume       78.45077
_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 0.41798 0.41798 0.00000 1.00000
  Mn2 Mn 0.58202 0.58202 0.00000 1.00000
  Mn3 Mn 0.16798 0.66798 0.50000 1.00000
  Mn4 Mn 0.33202 0.83202 0.50000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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