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Cs2KCrO4

Alexandria ALEX

Alex-ID: agm004765337 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2KCrO4
Alex-ID
agm004765337
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
471.91
ų
Cell a
6.3049
Å
Cell b
6.7955
Å
Cell c
12.8265
Å
α angle
83.45
°
β angle
75.77
°
γ angle
62.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KCrO4
Cs
4.00 · 25.0%
K
2.00 · 12.5%
Cr
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-1.7799
eV/atom
Corrected total energy
-93.0204
eV
Raw total energy
-83.3761
eV

Electronic Structure

Indirect band gap
1.1393
eV
Direct band gap
1.2140
eV
DOS at Fermi level
-0.0146
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Cs2KCrO4

Computed at

2023-01-28 03:00:16.162721

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: agm004765337).

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 agm004765337
data_agm004765337
_cell_length_a     6.30493
_cell_length_b     6.79550
_cell_length_c     12.82646
_cell_angle_alpha  83.45303
_cell_angle_beta   75.77217
_cell_angle_gamma  62.36065
_cell_volume       471.90661
_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 0.19023 1.00000 0.61954 1.00000
  Cs2 Cs 0.80977 0.00000 0.38046 1.00000
  Cs3 Cs 0.55977 0.50000 0.88046 1.00000
  Cs4 Cs 0.94023 0.50000 0.11954 1.00000
  K1 K 0.75000 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.25000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  O1 O 0.38626 0.82451 0.07262 1.00000
  O2 O 0.28338 0.17549 0.92738 1.00000
  O3 O 0.78923 0.82451 0.92738 1.00000
  O4 O 0.54112 0.17549 0.07262 1.00000
  O5 O 0.36374 0.67549 0.42738 1.00000
  O6 O 0.46662 0.32451 0.57262 1.00000
  O7 O 0.96077 0.67549 0.57262 1.00000
  O8 O 0.20888 0.32451 0.42738 1.00000
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