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MnNbRh3Se8

Alexandria ALEX

Alex-ID: agm021865548 · Space group: R3m (#160)

Basic Information

Formula
MnNbRh3Se8
Alex-ID
agm021865548
Elements
4
Sites
13
Space group
R3m (#160)
Crystal system
trigonal
Volume
280.80
ų
Cell a
7.1605
Å
Cell b
7.1605
Å
Cell c
7.1597
Å
α angle
63.70
°
β angle
116.30
°
γ angle
116.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNbRh3Se8
Mn
1.00 · 7.7%
Nb
1.00 · 7.7%
Rh
3.00 · 23.1%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5569
eV/atom
Corrected total energy
-76.4579
eV
Raw total energy
-76.4579
eV

Electronic Structure

Indirect band gap
0.0482
eV
Direct band gap
0.2785
eV
DOS at Fermi level
1.1442
Total magnetisation
5.0027
μB

Additional Information

Prototype ID

ABC3D8_8_spg160

Decomposition

MnNbRh3Se8

Computed at

2025-02-27 11:47:59

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: agm021865548).

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 agm021865548
data_agm021865548
_cell_length_a     7.16052
_cell_length_b     7.16052
_cell_length_c     7.15968
_cell_angle_alpha  63.70071
_cell_angle_beta   116.29929
_cell_angle_gamma  116.29344
_cell_volume       280.79655
_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 0.88907 0.11093 0.10873 1.00000
  Nb1 Nb 0.46423 0.53577 0.53333 1.00000
  Rh1 Rh 0.49888 0.50112 0.98556 1.00000
  Rh2 Rh 0.49884 0.98789 0.49881 1.00000
  Rh3 Rh 0.01211 0.50116 0.49881 1.00000
  Se1 Se 0.25879 0.74121 0.73884 1.00000
  Se2 Se 0.73089 0.26911 0.70494 1.00000
  Se3 Se 0.29284 0.26922 0.26679 1.00000
  Se4 Se 0.73078 0.70716 0.26679 1.00000
  Se5 Se 0.75568 0.76651 0.76422 1.00000
  Se6 Se 0.23349 0.24432 0.76422 1.00000
  Se7 Se 0.74394 0.25606 0.25388 1.00000
  Se8 Se 0.23337 0.76663 0.24198 1.00000
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