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K5Cr2O6

Alexandria ALEX

Alex-ID: agm005672987 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K5Cr2O6
Alex-ID
agm005672987
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
511.20
ų
Cell a
6.3340
Å
Cell b
6.3340
Å
Cell c
14.2859
Å
α angle
81.92
°
β angle
81.92
°
γ angle
64.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Cr2O6
K
10.00 · 38.5%
Cr
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1229
eV/atom
Formation energy
-1.8161
eV/atom
Corrected total energy
-156.2317
eV
Raw total energy
-139.7522
eV

Electronic Structure

Indirect band gap
0.7408
eV
Direct band gap
0.7418
eV
DOS at Fermi level
-0.3612
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

K4CrO4 KCrO2

Computed at

2023-06-20 10:44:24.913889

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: agm005672987).

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 agm005672987
data_agm005672987
_cell_length_a     6.33396
_cell_length_b     6.33396
_cell_length_c     14.28586
_cell_angle_alpha  81.92074
_cell_angle_beta   81.92074
_cell_angle_gamma  64.76381
_cell_volume       511.20388
_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 0.67238 0.20033 0.99753 1.00000
  K2 K 0.79967 0.32762 0.50247 1.00000
  K3 K 0.32762 0.79967 0.00247 1.00000
  K4 K 0.20033 0.67238 0.49753 1.00000
  K5 K 0.77499 0.92077 0.71186 1.00000
  K6 K 0.07923 0.22501 0.78814 1.00000
  K7 K 0.22501 0.07923 0.28814 1.00000
  K8 K 0.92077 0.77499 0.21186 1.00000
  K9 K 0.38711 0.61289 0.75000 1.00000
  K10 K 0.61289 0.38711 0.25000 1.00000
  Cr1 Cr 0.35644 0.09366 0.57632 1.00000
  Cr2 Cr 0.90634 0.64356 0.92368 1.00000
  Cr3 Cr 0.64356 0.90634 0.42368 1.00000
  Cr4 Cr 0.09366 0.35644 0.07632 1.00000
  O1 O 0.12097 0.01863 0.62656 1.00000
  O2 O 0.98137 0.87903 0.87344 1.00000
  O3 O 0.87903 0.98137 0.37344 1.00000
  O4 O 0.01863 0.12097 0.12656 1.00000
  O5 O 0.39147 0.29374 0.64364 1.00000
  O6 O 0.70626 0.60853 0.85636 1.00000
  O7 O 0.60853 0.70626 0.35636 1.00000
  O8 O 0.29374 0.39147 0.14364 1.00000
  O9 O 0.64128 0.81626 0.55634 1.00000
  O10 O 0.18374 0.35872 0.94366 1.00000
  O11 O 0.35872 0.18374 0.44366 1.00000
  O12 O 0.81626 0.64128 0.05634 1.00000
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