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NiRhSe3

Alexandria ALEX

Alex-ID: agm005877984 · Space group: C2/c (#15)

Basic Information

Formula
NiRhSe3
Alex-ID
agm005877984
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
411.30
ų
Cell a
6.5718
Å
Cell b
7.9714
Å
Cell c
7.9714
Å
α angle
88.06
°
β angle
82.99
°
γ angle
82.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiRhSe3
Ni
4.00 · 20.0%
Rh
4.00 · 20.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1735
eV/atom
Formation energy
-0.2029
eV/atom
Corrected total energy
-98.4866
eV
Raw total energy
-98.4866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
13.5182
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_8492_spg15

Decomposition

Ni(RhSe2)2 Ni3Se4 RhSe2

Computed at

2023-07-04 23:51:36.548224

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: agm005877984).

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 agm005877984
data_agm005877984
_cell_length_a     6.57176
_cell_length_b     7.97144
_cell_length_c     7.97144
_cell_angle_alpha  88.06075
_cell_angle_beta   82.99077
_cell_angle_gamma  82.99076
_cell_volume       411.30013
_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
  Ni1 Ni 0.42455 0.81269 0.63411 1.00000
  Ni2 Ni 0.07545 0.36589 0.18731 1.00000
  Ni3 Ni 0.57545 0.18731 0.36589 1.00000
  Ni4 Ni 0.92455 0.63411 0.81269 1.00000
  Rh1 Rh 0.25000 0.24964 0.75036 1.00000
  Rh2 Rh 0.75000 0.75036 0.24964 1.00000
  Rh3 Rh 0.25000 0.91541 0.08459 1.00000
  Rh4 Rh 0.75000 0.08459 0.91541 1.00000
  Se1 Se 0.08411 0.65334 0.07895 1.00000
  Se2 Se 0.41589 0.92105 0.34666 1.00000
  Se3 Se 0.91589 0.34666 0.92105 1.00000
  Se4 Se 0.58411 0.07895 0.65334 1.00000
  Se5 Se 0.74707 0.43238 0.33630 1.00000
  Se6 Se 0.75293 0.66370 0.56762 1.00000
  Se7 Se 0.25293 0.56762 0.66370 1.00000
  Se8 Se 0.24707 0.33630 0.43238 1.00000
  Se9 Se 0.62813 0.79861 0.96795 1.00000
  Se10 Se 0.87187 0.03205 0.20139 1.00000
  Se11 Se 0.37187 0.20139 0.03205 1.00000
  Se12 Se 0.12813 0.96795 0.79861 1.00000
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