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Cs(RhSe)2

Alexandria ALEX

Alex-ID: agm002944643 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs(RhSe)2
Alex-ID
agm002944643
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.81
ų
Cell a
4.6962
Å
Cell b
4.6962
Å
Cell c
6.9563
Å
α angle
70.27
°
β angle
70.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(RhSe)2
Cs
1.00 · 20.0%
Rh
2.00 · 40.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2893
eV/atom
Formation energy
-0.2704
eV/atom
Corrected total energy
-23.8925
eV
Raw total energy
-23.8925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Cs2Rh3Se4 Rh

Computed at

2023-03-29 18:15:51.895753

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: agm002944643).

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 agm002944643
data_agm002944643
_cell_length_a     4.69623
_cell_length_b     4.69623
_cell_length_c     6.95634
_cell_angle_alpha  70.27231
_cell_angle_beta   70.27231
_cell_angle_gamma  90.00000
_cell_volume       134.81008
_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 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.31568 0.31568 0.36864 1.00000
  Rh2 Rh 0.68432 0.68432 0.63136 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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