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CsReO2

Alexandria ALEX

Alex-ID: agm005244972 · Space group: I4_1/amd (#141)

Basic Information

Formula
CsReO2
Alex-ID
agm005244972
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
328.53
ų
Cell a
8.6204
Å
Cell b
8.6204
Å
Cell c
8.6204
Å
α angle
133.76
°
β angle
133.76
°
γ angle
67.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsReO2
Cs
4.00 · 25.0%
Re
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.9701
eV/atom
Formation energy
-0.9367
eV/atom
Corrected total energy
-107.8711
eV
Raw total energy
-102.2528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
7.6420
Total magnetisation
9.4697
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

CsReO4 Cs3ReO5 Re

Computed at

2023-05-07 09:19:18.658072

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: agm005244972).

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 agm005244972
data_agm005244972
_cell_length_a     8.62038
_cell_length_b     8.62038
_cell_length_c     8.62038
_cell_angle_alpha  133.76208
_cell_angle_beta   133.76208
_cell_angle_gamma  67.45986
_cell_volume       328.53403
_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 0.87500 0.62500 0.25000 1.00000
  Cs2 Cs 0.37500 0.62500 0.75000 1.00000
  Cs3 Cs 0.37500 0.62500 0.25000 1.00000
  Cs4 Cs 0.37500 0.12500 0.75000 1.00000
  Re1 Re 0.37500 0.12500 0.25000 1.00000
  Re2 Re 0.87500 0.12500 0.75000 1.00000
  Re3 Re 0.87500 0.12500 0.25000 1.00000
  Re4 Re 0.87500 0.62500 0.75000 1.00000
  O1 O 0.13441 0.30400 0.16928 1.00000
  O2 O 0.13471 0.96513 0.83072 1.00000
  O3 O 0.05400 0.38471 0.66958 1.00000
  O4 O 0.61559 0.94600 0.33072 1.00000
  O5 O 0.71513 0.38441 0.33042 1.00000
  O6 O 0.61529 0.28487 0.66928 1.00000
  O7 O 0.69600 0.86529 0.83042 1.00000
  O8 O 0.03487 0.86559 0.16958 1.00000
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