Navigation

HEAS Data Platform · Materials Science Database

CsK2Cr2O7

Alexandria ALEX

Alex-ID: agm004589757 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
CsK2Cr2O7
Alex-ID
agm004589757
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
307.26
ų
Cell a
6.7086
Å
Cell b
6.7086
Å
Cell c
8.7834
Å
α angle
67.55
°
β angle
67.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2Cr2O7
Cs
1.00 · 8.3%
K
2.00 · 16.7%
Cr
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1691
eV/atom
Formation energy
-1.9097
eV/atom
Corrected total energy
-79.9310
eV
Raw total energy
-70.9889
eV

Electronic Structure

Indirect band gap
0.5872
eV
Direct band gap
0.6781
eV
DOS at Fermi level
-0.3602
Total magnetisation
-1.0000
μB

Additional Information

Prototype ID

AB2C2D7_228_spg155

Decomposition

Cs2Cr2O7 K2CrO4 Cs2CrO4 Cr2O3

Computed at

2022-06-26 03:46:57.725630

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: agm004589757).

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 agm004589757
data_agm004589757
_cell_length_a     6.70863
_cell_length_b     6.70863
_cell_length_c     8.78339
_cell_angle_alpha  67.54901
_cell_angle_beta   67.54901
_cell_angle_gamma  60.00000
_cell_volume       307.25930
_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 0.77649 0.77649 0.67054 1.00000
  K2 K 0.22351 0.22351 0.32946 1.00000
  Cr1 Cr 0.92348 0.92348 0.22956 1.00000
  Cr2 Cr 0.07652 0.07652 0.77044 1.00000
  O1 O 0.13514 0.89836 0.30025 1.00000
  O2 O 0.66624 0.13514 0.30025 1.00000
  O3 O 0.89836 0.66624 0.30025 1.00000
  O4 O 0.33376 0.10164 0.69975 1.00000
  O5 O 0.86486 0.33376 0.69975 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.10164 0.86486 0.69975 1.00000
Get direct link