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K3CrO8

Alexandria ALEX

Alex-ID: agm005249372 · Space group: I-42m (#121)

Basic Information

Formula
K3CrO8
Alex-ID
agm005249372
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
181.45
ų
Cell a
6.2041
Å
Cell b
6.2041
Å
Cell c
6.2041
Å
α angle
113.40
°
β angle
113.40
°
γ angle
101.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CrO8
K
3.00 · 25.0%
Cr
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
-1.4863
eV/atom
Corrected total energy
-70.4315
eV
Raw total energy
-62.8002
eV

Electronic Structure

Indirect band gap
1.7779
eV
Direct band gap
1.7779
eV
DOS at Fermi level
0.0000
Total magnetisation
0.9448
μB

Additional Information

Prototype ID

AB3C8_46_spg121

Decomposition

K2CrO4 KO4

Computed at

2023-05-05 08:39:59.838623

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: agm005249372).

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 agm005249372
data_agm005249372
_cell_length_a     6.20407
_cell_length_b     6.20407
_cell_length_c     6.20407
_cell_angle_alpha  113.39937
_cell_angle_beta   113.39937
_cell_angle_gamma  101.87190
_cell_volume       181.44633
_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
  K1 K 0.25000 0.75000 0.50000 1.00000
  K2 K 0.75000 0.25000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19043 0.19043 0.41300 1.00000
  O2 O 0.22257 0.80957 0.00000 1.00000
  O3 O 0.80957 0.22257 0.00000 1.00000
  O4 O 0.77743 0.77743 0.58700 1.00000
  O5 O 0.68666 0.68666 0.73132 1.00000
  O6 O 0.04466 0.31334 0.00000 1.00000
  O7 O 0.31334 0.04466 0.00000 1.00000
  O8 O 0.95534 0.95534 0.26868 1.00000
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