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Mn3Rh7

Alexandria ALEX

Alex-ID: agm007780962 · Space group: C2/m (#12)

Basic Information

Formula
Mn3Rh7
Alex-ID
agm007780962
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.43
ų
Cell a
7.1696
Å
Cell b
7.1696
Å
Cell c
5.3756
Å
α angle
77.63
°
β angle
77.63
°
γ angle
30.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Rh7
Mn
3.00 · 30.0%
Rh
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.1124
eV/atom
Corrected total energy
-80.0931
eV
Raw total energy
-80.0931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
12.7943
Total magnetisation
8.3568
μB

Additional Information

Prototype ID

A3B7_0_spg12

Decomposition

Mn3Rh13 MnRh

Computed at

2024-03-17 13:26:54.110623

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: agm007780962).

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 agm007780962
data_agm007780962
_cell_length_a     7.16962
_cell_length_b     7.16962
_cell_length_c     5.37560
_cell_angle_alpha  77.63447
_cell_angle_beta   77.63447
_cell_angle_gamma  30.91806
_cell_volume       138.42991
_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 0.00000 1.00000
  Mn2 Mn 0.19425 0.19425 0.38980 1.00000
  Mn3 Mn 0.80575 0.80575 0.61020 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.20393 0.20393 0.88475 1.00000
  Rh3 Rh 0.79607 0.79607 0.11525 1.00000
  Rh4 Rh 0.39491 0.39491 0.31483 1.00000
  Rh5 Rh 0.60509 0.60509 0.68517 1.00000
  Rh6 Rh 0.40224 0.40224 0.81137 1.00000
  Rh7 Rh 0.59776 0.59776 0.18863 1.00000
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