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CsK(ReO4)2

Alexandria ALEX

Alex-ID: agm004875350 · Space group: C2/m (#12)

Basic Information

Formula
CsK(ReO4)2
Alex-ID
agm004875350
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.37
ų
Cell a
6.4089
Å
Cell b
6.4744
Å
Cell c
8.1171
Å
α angle
64.14
°
β angle
66.75
°
γ angle
60.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK(ReO4)2
Cs
1.00 · 8.3%
K
1.00 · 8.3%
Re
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-2.3426
eV/atom
Corrected total energy
-94.6312
eV
Raw total energy
-89.0129
eV

Electronic Structure

Indirect band gap
4.2350
eV
Direct band gap
4.2923
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

KReO4 CsReO4

Computed at

2023-01-03 15:14:19.391588

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: agm004875350).

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 agm004875350
data_agm004875350
_cell_length_a     6.40892
_cell_length_b     6.47444
_cell_length_c     8.11710
_cell_angle_alpha  64.14112
_cell_angle_beta   66.74782
_cell_angle_gamma  60.33417
_cell_volume       256.37468
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.27699 0.25802 0.18799 1.00000
  Re2 Re 0.72301 0.74198 0.81201 1.00000
  O1 O 0.89469 0.47868 0.73195 1.00000
  O2 O 0.64812 0.64476 0.05900 1.00000
  O3 O 0.10531 0.52132 0.26805 1.00000
  O4 O 0.35188 0.35524 0.94100 1.00000
  O5 O 0.55050 0.07714 0.26901 1.00000
  O6 O 0.44950 0.92286 0.73099 1.00000
  O7 O 0.10335 0.07714 0.26901 1.00000
  O8 O 0.89665 0.92286 0.73099 1.00000
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