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CsRb2Cr2O7

Alexandria ALEX

Alex-ID: agm004589513 · Space group: R32 (#155)

Basic Information

Formula
CsRb2Cr2O7
Alex-ID
agm004589513
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
319.18
ų
Cell a
6.8594
Å
Cell b
6.8594
Å
Cell c
8.7773
Å
α angle
67.00
°
β angle
67.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2Cr2O7
Cs
1.00 · 8.3%
Rb
2.00 · 16.7%
Cr
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1545
eV/atom
Formation energy
-1.9216
eV/atom
Corrected total energy
-79.8047
eV
Raw total energy
-70.8627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8698
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D7_229_spg166

Decomposition

Cs2Cr2O7 Cs2CrO4 Rb2CrO4 Cr2O3

Computed at

2022-06-26 13:08:39.037929

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: agm004589513).

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 agm004589513
data_agm004589513
_cell_length_a     6.85935
_cell_length_b     6.85935
_cell_length_c     8.77730
_cell_angle_alpha  66.99920
_cell_angle_beta   66.99920
_cell_angle_gamma  60.00000
_cell_volume       319.17598
_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
  Rb1 Rb 0.77102 0.77102 0.68695 1.00000
  Rb2 Rb 0.22898 0.22898 0.31305 1.00000
  Cr1 Cr 0.92476 0.92476 0.22571 1.00000
  Cr2 Cr 0.07524 0.07524 0.77429 1.00000
  O1 O 0.14277 0.87378 0.29751 1.00000
  O2 O 0.68593 0.14277 0.29751 1.00000
  O3 O 0.87378 0.68593 0.29751 1.00000
  O4 O 0.31407 0.12622 0.70249 1.00000
  O5 O 0.85723 0.31407 0.70249 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.12622 0.85723 0.70249 1.00000
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