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CsRhSe2

Alexandria ALEX

Alex-ID: agm005682404 · Space group: P2_1/m (#11)

Basic Information

Formula
CsRhSe2
Alex-ID
agm005682404
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
236.98
ų
Cell a
3.7681
Å
Cell b
9.0888
Å
Cell c
7.1552
Å
α angle
90.00
°
β angle
104.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRhSe2
Cs
2.00 · 25.0%
Rh
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.5573
eV/atom
Corrected total energy
-34.8367
eV
Raw total energy
-34.8367
eV

Electronic Structure

Indirect band gap
0.0005
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.5253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7794_spg63

Decomposition

Cs(RhSe2)4 Cs2Rh3Se4 CsSe

Computed at

2023-07-13 12:32:28.037116

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: agm005682404).

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 agm005682404
data_agm005682404
_cell_length_a     3.76812
_cell_length_b     9.08880
_cell_length_c     7.15516
_cell_angle_alpha  90.00002
_cell_angle_beta   104.73844
_cell_angle_gamma  90.00000
_cell_volume       236.98485
_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 0.83200 0.75000 0.14955 1.00000
  Cs2 Cs 0.16800 0.25000 0.85045 1.00000
  Rh1 Rh 0.06954 0.75000 0.64303 1.00000
  Rh2 Rh 0.93046 0.25000 0.35697 1.00000
  Se1 Se 0.42197 0.42382 0.33894 1.00000
  Se2 Se 0.57803 0.57618 0.66106 1.00000
  Se3 Se 0.57803 0.92382 0.66106 1.00000
  Se4 Se 0.42197 0.07618 0.33894 1.00000
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