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Cs2NiRhSe4

Alexandria ALEX

Alex-ID: agm004769331 · Space group: Fddd (#70)

Basic Information

Formula
Cs2NiRhSe4
Alex-ID
agm004769331
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
524.36
ų
Cell a
5.7861
Å
Cell b
7.8568
Å
Cell c
12.7389
Å
α angle
85.20
°
β angle
76.87
°
γ angle
68.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NiRhSe4
Cs
4.00 · 25.0%
Ni
2.00 · 12.5%
Rh
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.6161
eV/atom
Corrected total energy
-67.4783
eV
Raw total energy
-67.4783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Cs(RhSe2)4 CsSe Cs2Ni3Se4 Cs2Rh3Se4

Computed at

2023-01-27 13:46:48.940741

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: agm004769331).

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 agm004769331
data_agm004769331
_cell_length_a     5.78614
_cell_length_b     7.85680
_cell_length_c     12.73889
_cell_angle_alpha  85.20299
_cell_angle_beta   76.87329
_cell_angle_gamma  68.39380
_cell_volume       524.35701
_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
  Cs1 Cs 0.18102 0.00000 0.63796 1.00000
  Cs2 Cs 0.81898 0.00000 0.36204 1.00000
  Cs3 Cs 0.56898 0.50000 0.86204 1.00000
  Cs4 Cs 0.93102 0.50000 0.13796 1.00000
  Ni1 Ni 0.25000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.75000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.29400 0.82149 0.10713 1.00000
  Se2 Se 0.22262 0.17851 0.89287 1.00000
  Se3 Se 0.88452 0.82149 0.89287 1.00000
  Se4 Se 0.59887 0.17851 0.10713 1.00000
  Se5 Se 0.45600 0.67851 0.39287 1.00000
  Se6 Se 0.52738 0.32149 0.60713 1.00000
  Se7 Se 0.86548 0.67851 0.60713 1.00000
  Se8 Se 0.15113 0.32149 0.39287 1.00000
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