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Ni5RhSe12

Alexandria ALEX

Alex-ID: agm064314664 · Space group: C2/m (#12)

Basic Information

Formula
Ni5RhSe12
Alex-ID
agm064314664
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.52
ų
Cell a
6.2596
Å
Cell b
6.2596
Å
Cell c
10.5725
Å
α angle
84.32
°
β angle
95.68
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5RhSe12
Ni
5.00 · 27.8%
Rh
1.00 · 5.6%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.2784
eV/atom
Corrected total energy
-83.1697
eV
Raw total energy
-83.1697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_78_spg2

Decomposition

Ni3Se4 Rh3Se8 NiSe2

Computed at

2025-03-12 02:13:17

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: agm064314664).

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 agm064314664
data_agm064314664
_cell_length_a     6.25965
_cell_length_b     6.25965
_cell_length_c     10.57245
_cell_angle_alpha  84.32195
_cell_angle_beta   95.67805
_cell_angle_gamma  59.95979
_cell_volume       351.51647
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.83349 0.83349 0.00000 1.00000
  Ni3 Ni 0.16651 0.16651 0.00000 1.00000
  Ni4 Ni 0.33338 0.33338 0.50000 1.00000
  Ni5 Ni 0.66662 0.66662 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.87243 0.12757 0.11627 1.00000
  Se2 Se 0.12757 0.87243 0.88373 1.00000
  Se3 Se 0.69399 0.30601 0.61960 1.00000
  Se4 Se 0.30601 0.69399 0.38040 1.00000
  Se5 Se 0.03987 0.61433 0.61974 1.00000
  Se6 Se 0.61433 0.03987 0.38026 1.00000
  Se7 Se 0.38567 0.96013 0.61974 1.00000
  Se8 Se 0.96013 0.38567 0.38026 1.00000
  Se9 Se 0.79430 0.53889 0.88409 1.00000
  Se10 Se 0.46111 0.20570 0.88409 1.00000
  Se11 Se 0.53889 0.79430 0.11591 1.00000
  Se12 Se 0.20570 0.46111 0.11591 1.00000
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