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Ni3RhSe6

Alexandria ALEX

Alex-ID: agm003568720 · Space group: R3 (#146)

Basic Information

Formula
Ni3RhSe6
Alex-ID
agm003568720
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
180.89
ų
Cell a
6.2377
Å
Cell b
6.2377
Å
Cell c
6.4645
Å
α angle
61.15
°
β angle
61.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3RhSe6
Ni
3.00 · 30.0%
Rh
1.00 · 10.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.2833
eV/atom
Corrected total energy
-48.4794
eV
Raw total energy
-48.4794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

Ni3Se4 RhSe2

Computed at

2022-03-30 02:29:17.912142

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: agm003568720).

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 agm003568720
data_agm003568720
_cell_length_a     6.23765
_cell_length_b     6.23765
_cell_length_c     6.46446
_cell_angle_alpha  61.15399
_cell_angle_beta   61.15399
_cell_angle_gamma  60.00000
_cell_volume       180.89170
_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 0.34960 0.34960 0.95120 1.00000
  Ni2 Ni 0.65244 0.65244 0.04268 1.00000
  Ni3 Ni 0.15179 0.15179 0.54462 1.00000
  Rh1 Rh 0.84995 0.84995 0.45016 1.00000
  Se1 Se 0.94521 0.54685 0.24769 1.00000
  Se2 Se 0.26025 0.94521 0.24769 1.00000
  Se3 Se 0.54685 0.26025 0.24769 1.00000
  Se4 Se 0.05494 0.43557 0.75609 1.00000
  Se5 Se 0.75341 0.05494 0.75609 1.00000
  Se6 Se 0.43557 0.75341 0.75609 1.00000
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