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Mn3Rh3Se8

Alexandria ALEX

Alex-ID: agm009701616 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Rh3Se8
Alex-ID
agm009701616
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
281.22
ų
Cell a
7.3716
Å
Cell b
7.3716
Å
Cell c
7.3716
Å
α angle
59.68
°
β angle
59.68
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Rh3Se8
Mn
3.00 · 21.4%
Rh
3.00 · 21.4%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.3691
eV/atom
Corrected total energy
-82.6559
eV
Raw total energy
-82.6559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.3954
Total magnetisation
8.2413
μB

Additional Information

Prototype ID

A3B3C8_49_spg166

Decomposition

Rh2Se3 MnSe2 MnRh

Computed at

2024-05-14 15:13:16.914112

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: agm009701616).

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 agm009701616
data_agm009701616
_cell_length_a     7.37159
_cell_length_b     7.37159
_cell_length_c     7.37159
_cell_angle_alpha  59.68436
_cell_angle_beta   59.68436
_cell_angle_gamma  59.68436
_cell_volume       281.21813
_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 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.37498 0.37498 0.37498 1.00000
  Rh2 Rh 0.62502 0.62502 0.62502 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75807 0.75807 0.75807 1.00000
  Se2 Se 0.75814 0.22373 0.75814 1.00000
  Se3 Se 0.75814 0.75814 0.22373 1.00000
  Se4 Se 0.22373 0.75814 0.75814 1.00000
  Se5 Se 0.24193 0.24193 0.24193 1.00000
  Se6 Se 0.24186 0.77627 0.24186 1.00000
  Se7 Se 0.24186 0.24186 0.77627 1.00000
  Se8 Se 0.77627 0.24186 0.24186 1.00000
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