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CsRh(SeO4)2

Alexandria ALEX

Alex-ID: agm019257983 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsRh(SeO4)2
Alex-ID
agm019257983
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.19
ų
Cell a
5.0745
Å
Cell b
5.0745
Å
Cell c
8.9023
Å
α angle
84.43
°
β angle
95.57
°
γ angle
113.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRh(SeO4)2
Cs
1.00 · 8.3%
Rh
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-1.3072
eV/atom
Corrected total energy
-70.5414
eV
Raw total energy
-64.9230
eV

Electronic Structure

Indirect band gap
1.1767
eV
Direct band gap
1.2523
eV
DOS at Fermi level
-0.0064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Cs2Se2O7 RhO2 CsO12 SeO2

Computed at

2024-12-09 08:17:30

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: agm019257983).

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 agm019257983
data_agm019257983
_cell_length_a     5.07446
_cell_length_b     5.07446
_cell_length_c     8.90227
_cell_angle_alpha  84.43010
_cell_angle_beta   95.56990
_cell_angle_gamma  113.88928
_cell_volume       208.18580
_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 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.12380 0.87620 0.82580 1.00000
  Se2 Se 0.87620 0.12380 0.17420 1.00000
  O1 O 0.24498 0.24963 0.16889 1.00000
  O2 O 0.81548 0.18452 0.34319 1.00000
  O3 O 0.18452 0.81548 0.65681 1.00000
  O4 O 0.74104 0.25896 0.01781 1.00000
  O5 O 0.25896 0.74104 0.98219 1.00000
  O6 O 0.24963 0.24498 0.83111 1.00000
  O7 O 0.75037 0.75502 0.16889 1.00000
  O8 O 0.75502 0.75037 0.83111 1.00000
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