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Mn4RhSe8

Alexandria ALEX

Alex-ID: agm097667656 · Space group: Cm (#8)

Basic Information

Formula
Mn4RhSe8
Alex-ID
agm097667656
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
302.07
ų
Cell a
3.6146
Å
Cell b
9.4198
Å
Cell c
9.6508
Å
α angle
110.22
°
β angle
79.16
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4RhSe8
Mn
4.00 · 30.8%
Rh
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.3612
eV/atom
Corrected total energy
-76.6503
eV
Raw total energy
-76.6503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.3211
Total magnetisation
14.7443
μB

Additional Information

Prototype ID

AB4C8_132_spg8

Decomposition

Rh2Se3 MnSe2 MnRh

Computed at

2025-06-16 19:38:07

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: agm097667656).

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 agm097667656
data_agm097667656
_cell_length_a     3.61456
_cell_length_b     9.41979
_cell_length_c     9.65076
_cell_angle_alpha  110.22431
_cell_angle_beta   79.16343
_cell_angle_gamma  89.97528
_cell_volume       302.07154
_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 0.77787 0.19950 0.06177 1.00000
  Mn2 Mn 0.67064 0.77287 0.26787 1.00000
  Mn3 Mn 0.38277 0.50098 0.85151 1.00000
  Mn4 Mn 0.05168 0.55300 0.51245 1.00000
  Rh1 Rh 0.28775 0.83644 0.04020 1.00000
  Se1 Se 0.70470 0.99860 0.20501 1.00000
  Se2 Se 0.87828 0.32263 0.86078 1.00000
  Se3 Se 0.55294 0.73844 0.50888 1.00000
  Se4 Se 0.88662 0.69601 0.84320 1.00000
  Se5 Se 0.19180 0.34115 0.23270 1.00000
  Se6 Se 0.52192 0.39807 0.57243 1.00000
  Se7 Se 0.23854 0.60988 0.13395 1.00000
  Se8 Se 0.35449 0.03245 0.90924 1.00000
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