Navigation

HEAS Data Platform · Materials Science Database

CsReO4

Alexandria ALEX

Alex-ID: agm068239271 · Space group: Cmcm (#63)

Basic Information

Formula
CsReO4
Alex-ID
agm068239271
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
326.53
ų
Cell a
5.8923
Å
Cell b
5.8923
Å
Cell c
10.0146
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsReO4
Cs
2.00 · 16.7%
Re
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-2.3508
eV/atom
Corrected total energy
-94.4845
eV
Raw total energy
-88.8662
eV

Electronic Structure

Indirect band gap
4.3659
eV
Direct band gap
4.3727
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3427
μB

Additional Information

Prototype ID

ABC4_248_spg40

Decomposition

CsReO4

Computed at

2025-01-06 15:05:46

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: agm068239271).

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 agm068239271
data_agm068239271
_cell_length_a     5.89228
_cell_length_b     5.89228
_cell_length_c     10.01456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.09618
_cell_volume       326.52685
_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 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.90374 0.09626 0.75000 1.00000
  Re2 Re 0.09626 0.90374 0.25000 1.00000
  O1 O 0.20639 0.22166 0.25000 1.00000
  O2 O 0.80097 0.19903 0.60572 1.00000
  O3 O 0.80097 0.19903 0.89428 1.00000
  O4 O 0.19903 0.80097 0.10572 1.00000
  O5 O 0.19903 0.80097 0.39428 1.00000
  O6 O 0.77834 0.79361 0.25000 1.00000
  O7 O 0.22166 0.20639 0.75000 1.00000
  O8 O 0.79361 0.77834 0.75000 1.00000
Get direct link