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CsBa(ReO4)2

Alexandria ALEX

Alex-ID: agm004875351 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
CsBa(ReO4)2
Alex-ID
agm004875351
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
271.06
ų
Cell a
5.9476
Å
Cell b
5.9476
Å
Cell c
9.4911
Å
α angle
71.74
°
β angle
71.74
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-2.4183
eV/atom
Corrected total energy
-96.3611
eV
Raw total energy
-90.7428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5031
Total magnetisation
-1.1051
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

Ba(ReO4)2 Ba7Re4O19 CsReO4 Re

Computed at

2023-01-06 08:10:31.818469

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: agm004875351).

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 agm004875351
data_agm004875351
_cell_length_a     5.94765
_cell_length_b     5.94765
_cell_length_c     9.49107
_cell_angle_alpha  71.74005
_cell_angle_beta   71.74005
_cell_angle_gamma  60.00000
_cell_volume       271.06387
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.74878 0.74878 0.75365 1.00000
  Re2 Re 0.25122 0.25122 0.24635 1.00000
  O1 O 0.68229 0.68229 0.95313 1.00000
  O2 O 0.31771 0.31771 0.04687 1.00000
  O3 O 0.51255 0.22850 0.31298 1.00000
  O4 O 0.77150 0.48745 0.68702 1.00000
  O5 O 0.05404 0.77150 0.68702 1.00000
  O6 O 0.22850 0.94596 0.31298 1.00000
  O7 O 0.94596 0.51255 0.31298 1.00000
  O8 O 0.48745 0.05404 0.68702 1.00000
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