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Cs2KCrO4

Alexandria ALEX

Alex-ID: agm019712419 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cs2KCrO4
Alex-ID
agm019712419
Elements
4
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
370.39
ų
Cell a
6.4881
Å
Cell b
6.8712
Å
Cell c
8.3083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.0000
eV/atom
Formation energy
-1.9648
eV/atom
Corrected total energy
-95.9796
eV
Raw total energy
-86.3353
eV

Electronic Structure

Indirect band gap
1.1863
eV
Direct band gap
1.2417
eV
DOS at Fermi level
-0.0083
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D4_361_spg59

Decomposition

Cs2KCrO4

Computed at

2025-01-21 14:36:10

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: agm019712419).

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 agm019712419
data_agm019712419
_cell_length_a     6.48810
_cell_length_b     6.87125
_cell_length_c     8.30828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.39428
_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 0.75890 0.24687 1.00000
  Cs2 Cs 0.50000 0.75890 0.75313 1.00000
  Cs3 Cs 0.00000 0.24110 0.74687 1.00000
  Cs4 Cs 0.00000 0.24110 0.25313 1.00000
  K1 K 0.00000 0.77671 0.50000 1.00000
  K2 K 0.50000 0.22329 0.00000 1.00000
  Cr1 Cr 0.50000 0.19517 0.50000 1.00000
  Cr2 Cr 0.00000 0.80483 0.00000 1.00000
  O1 O 0.21771 0.95475 0.00000 1.00000
  O2 O 0.71771 0.04525 0.50000 1.00000
  O3 O 0.28229 0.04525 0.50000 1.00000
  O4 O 0.78229 0.95475 0.00000 1.00000
  O5 O 0.50000 0.32612 0.67739 1.00000
  O6 O 0.00000 0.67388 0.17739 1.00000
  O7 O 0.00000 0.67388 0.82261 1.00000
  O8 O 0.50000 0.32612 0.32261 1.00000
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