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MnRh2

Alexandria ALEX

Alex-ID: agm008041577 · Space group: Imma (#74)

Basic Information

Formula
MnRh2
Alex-ID
agm008041577
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
168.66
ų
Cell a
13.6195
Å
Cell b
13.6195
Å
Cell c
13.6195
Å
α angle
167.76
°
β angle
161.65
°
γ angle
22.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnRh2
Mn
4.00 · 33.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-95.4488
eV
Raw total energy
-95.4488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
14.7709
Total magnetisation
15.5434
μB

Additional Information

Prototype ID

AB2_8275_spg62

Decomposition

Mn3Rh13 MnRh

Computed at

2024-03-07 09:03:56.382217

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: agm008041577).

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 agm008041577
data_agm008041577
_cell_length_a     13.61947
_cell_length_b     13.61947
_cell_length_c     13.61947
_cell_angle_alpha  167.75758
_cell_angle_beta   161.64606
_cell_angle_gamma  22.12131
_cell_volume       168.65680
_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 0.78714 0.03714 0.75000 1.00000
  Mn2 Mn 0.21286 0.96286 0.25000 1.00000
  Mn3 Mn 0.46015 0.71015 0.75000 1.00000
  Mn4 Mn 0.53985 0.28985 0.25000 1.00000
  Rh1 Rh 0.61571 0.86571 0.75000 1.00000
  Rh2 Rh 0.04311 0.79311 0.25000 1.00000
  Rh3 Rh 0.86505 0.61505 0.25000 1.00000
  Rh4 Rh 0.29268 0.54268 0.75000 1.00000
  Rh5 Rh 0.70732 0.45732 0.25000 1.00000
  Rh6 Rh 0.13495 0.38495 0.75000 1.00000
  Rh7 Rh 0.95689 0.20689 0.75000 1.00000
  Rh8 Rh 0.38429 0.13429 0.25000 1.00000
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