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Mo3Rh(SeN2)4

Alexandria ALEX

Alex-ID: agm044778903 · Space group: R-3m (#166)

Basic Information

Formula
Mo3Rh(SeN2)4
Alex-ID
agm044778903
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.81
ų
Cell a
7.8904
Å
Cell b
7.8904
Å
Cell c
7.8904
Å
α angle
43.82
°
β angle
43.82
°
γ angle
43.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3Rh(SeN2)4
Mo
3.00 · 18.8%
Rh
1.00 · 6.3%
Se
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.9368
eV/atom
Formation energy
0.5094
eV/atom
Corrected total energy
-109.2772
eV
Raw total energy
-109.2772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

MoN2 Rh(SeN)2 MoSe2 SeN

Computed at

2024-10-15 13:35:16.762033

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: agm044778903).

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 agm044778903
data_agm044778903
_cell_length_a     7.89041
_cell_length_b     7.89041
_cell_length_c     7.89041
_cell_angle_alpha  43.81779
_cell_angle_beta   43.81779
_cell_angle_gamma  43.81779
_cell_volume       213.80744
_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
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.00000 0.50000 0.00000 1.00000
  N1 N 0.77390 0.28678 0.77390 1.00000
  N2 N 0.77390 0.77390 0.28678 1.00000
  N3 N 0.71940 0.71940 0.71940 1.00000
  N4 N 0.28678 0.77390 0.77390 1.00000
  N5 N 0.71322 0.22610 0.22610 1.00000
  N6 N 0.28060 0.28060 0.28060 1.00000
  N7 N 0.22610 0.22610 0.71322 1.00000
  N8 N 0.22610 0.71322 0.22610 1.00000
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