Navigation

HEAS Data Platform · Materials Science Database

Ni5RhSe8

Alexandria ALEX

Alex-ID: agm006117637 · Space group: F-43m (#216)

Basic Information

Formula
Ni5RhSe8
Alex-ID
agm006117637
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
255.64
ų
Cell a
7.1238
Å
Cell b
7.1238
Å
Cell c
7.1238
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5RhSe8
Ni
5.00 · 35.7%
Rh
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.2971
eV/atom
Corrected total energy
-68.3556
eV
Raw total energy
-68.3556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4395
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

Ni(RhSe2)2 Ni3Se4

Computed at

2023-08-11 05:08:10.422301

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: agm006117637).

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 agm006117637
data_agm006117637
_cell_length_a     7.12383
_cell_length_b     7.12383
_cell_length_c     7.12383
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       255.63772
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.62586 0.62586 0.12243 1.00000
  Ni3 Ni 0.62586 0.62586 0.62586 1.00000
  Ni4 Ni 0.12243 0.62586 0.62586 1.00000
  Ni5 Ni 0.62586 0.12243 0.62586 1.00000
  Rh1 Rh 0.25000 0.25000 0.25000 1.00000
  Se1 Se 0.38685 0.83946 0.38685 1.00000
  Se2 Se 0.83946 0.38685 0.38685 1.00000
  Se3 Se 0.38685 0.38685 0.38685 1.00000
  Se4 Se 0.38685 0.38685 0.83946 1.00000
  Se5 Se 0.86633 0.86633 0.40101 1.00000
  Se6 Se 0.40101 0.86633 0.86633 1.00000
  Se7 Se 0.86633 0.86633 0.86633 1.00000
  Se8 Se 0.86633 0.40101 0.86633 1.00000
Get direct link