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MnNi2Rh3Se8

Alexandria ALEX

Alex-ID: agm040429216 · Space group: R-3m (#166)

Basic Information

Formula
MnNi2Rh3Se8
Alex-ID
agm040429216
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
268.84
ų
Cell a
7.1387
Å
Cell b
7.1387
Å
Cell c
7.1387
Å
α angle
62.02
°
β angle
62.02
°
γ angle
62.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi2Rh3Se8
Mn
1.00 · 7.1%
Ni
2.00 · 14.3%
Rh
3.00 · 21.4%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4103
eV/atom
Corrected total energy
-76.4555
eV
Raw total energy
-76.4555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
6.5214
Total magnetisation
2.4540
μB

Additional Information

Prototype ID

AB2C3D8_283_spg166

Decomposition

Mn2NiSe4 Ni(RhSe2)2

Computed at

2025-01-15 03:06:07

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: agm040429216).

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 agm040429216
data_agm040429216
_cell_length_a     7.13869
_cell_length_b     7.13869
_cell_length_c     7.13869
_cell_angle_alpha  62.01576
_cell_angle_beta   62.01576
_cell_angle_gamma  62.01576
_cell_volume       268.83812
_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 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.12254 0.12254 0.12254 1.00000
  Ni2 Ni 0.87746 0.87746 0.87746 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.25486 0.73571 0.25486 1.00000
  Se2 Se 0.25486 0.25486 0.73571 1.00000
  Se3 Se 0.73571 0.25486 0.25486 1.00000
  Se4 Se 0.25658 0.25658 0.25658 1.00000
  Se5 Se 0.74514 0.26429 0.74514 1.00000
  Se6 Se 0.74514 0.74514 0.26429 1.00000
  Se7 Se 0.26429 0.74514 0.74514 1.00000
  Se8 Se 0.74342 0.74342 0.74342 1.00000
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