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Mn8Rh

Alexandria ALEX

Alex-ID: agm005503002 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn8Rh
Alex-ID
agm005503002
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
108.02
ų
Cell a
5.8104
Å
Cell b
5.8104
Å
Cell c
5.8104
Å
α angle
95.27
°
β angle
95.27
°
γ angle
144.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8Rh
Mn
8.00 · 88.9%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
0.0623
eV/atom
Corrected total energy
-80.1475
eV
Raw total energy
-80.1475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
10.3641
Total magnetisation
4.1170
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

MnRh Mn

Computed at

2023-03-19 14:05:02.254295

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: agm005503002).

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 agm005503002
data_agm005503002
_cell_length_a     5.81044
_cell_length_b     5.81044
_cell_length_c     5.81044
_cell_angle_alpha  95.27454
_cell_angle_beta   95.27454
_cell_angle_gamma  144.70063
_cell_volume       108.01937
_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 0.33995 0.00000 0.33995 1.00000
  Mn2 Mn 0.66005 0.00000 0.66005 1.00000
  Mn3 Mn 0.00000 0.66005 0.66005 1.00000
  Mn4 Mn 0.33085 0.66915 0.00000 1.00000
  Mn5 Mn 0.66915 0.66915 0.33829 1.00000
  Mn6 Mn 0.00000 0.33995 0.33995 1.00000
  Mn7 Mn 0.33085 0.33085 0.66171 1.00000
  Mn8 Mn 0.66915 0.33085 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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