K3Cr16O32
Alexandria ALEXAlex-ID: agm008079005 · Space group: P-1 (#2)
Basic Information
Formula
K3Cr16O32
Alex-ID
agm008079005
Elements
3
Sites
51
Space group
P-1 (#2)
Crystal system
triclinic
Volume
720.91
ų
Cell a
8.8472
Å
Cell b
7.8192
Å
Cell c
11.1278
Å
α angle
104.41
°
β angle
91.92
°
γ angle
103.68
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Cr16O32
K
3.00 · 5.9%
Cr
16.00 · 31.4%
O
32.00 · 62.7%
Energy & Stability
Energy above hull
0.1287
eV/atom
Formation energy
-2.0177
eV/atom
Corrected total energy
-418.8443
eV
Raw total energy
-364.1630
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
13.6835
Total magnetisation
35.0000
μB
Additional Information
Prototype ID
A3B16C32_4_spg2
Decomposition
KCr3O8 K2CrO4 Cr2O3
Computed at
2024-09-24 02:12:45.242782
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: agm008079005).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008079005
data_agm008079005
_cell_length_a 8.84718
_cell_length_b 7.81916
_cell_length_c 11.12777
_cell_angle_alpha 104.41302
_cell_angle_beta 91.91960
_cell_angle_gamma 103.68098
_cell_volume 720.91210
_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 0.97949 0.82599 0.23801 1.00000
K2 K 0.02051 0.17401 0.76199 1.00000
K3 K 0.00000 0.50000 0.50000 1.00000
Cr1 Cr 0.44359 0.16608 0.02155 1.00000
Cr2 Cr 0.47738 0.98186 0.28778 1.00000
Cr3 Cr 0.90355 0.64547 0.87984 1.00000
Cr4 Cr 0.09645 0.35453 0.12016 1.00000
Cr5 Cr 0.31347 0.26509 0.30633 1.00000
Cr6 Cr 0.27988 0.92710 0.50727 1.00000
Cr7 Cr 0.55641 0.83392 0.97845 1.00000
Cr8 Cr 0.41577 0.54418 0.11376 1.00000
Cr9 Cr 0.58423 0.45582 0.88624 1.00000
Cr10 Cr 0.43898 0.64334 0.44867 1.00000
Cr11 Cr 0.78438 0.31725 0.03878 1.00000
Cr12 Cr 0.68653 0.73491 0.69367 1.00000
Cr13 Cr 0.72012 0.07290 0.49273 1.00000
Cr14 Cr 0.21562 0.68275 0.96122 1.00000
Cr15 Cr 0.56102 0.35666 0.55133 1.00000
Cr16 Cr 0.52262 0.01814 0.71222 1.00000
O1 O 0.64769 0.10216 0.03646 1.00000
O2 O 0.47469 0.18335 0.84360 1.00000
O3 O 0.27993 0.29651 0.04545 1.00000
O4 O 0.24171 0.70008 0.40612 1.00000
O5 O 0.41712 0.13879 0.19235 1.00000
O6 O 0.72007 0.70349 0.95455 1.00000
O7 O 0.11579 0.25135 0.25124 1.00000
O8 O 0.11846 0.95428 0.56221 1.00000
O9 O 0.09037 0.55476 0.82578 1.00000
O10 O 0.96014 0.21314 0.99693 1.00000
O11 O 0.29446 0.01390 0.35698 1.00000
O12 O 0.42044 0.49490 0.27927 1.00000
O13 O 0.52531 0.81665 0.15640 1.00000
O14 O 0.79793 0.40350 0.89135 1.00000
O15 O 0.63894 0.60778 0.52712 1.00000
O16 O 0.55235 0.87149 0.41000 1.00000
O17 O 0.35231 0.89784 0.96354 1.00000
O18 O 0.36106 0.39222 0.47288 1.00000
O19 O 0.20207 0.59650 0.10865 1.00000
O20 O 0.70554 0.98610 0.64302 1.00000
O21 O 0.57956 0.50510 0.72073 1.00000
O22 O 0.62308 0.18265 0.38491 1.00000
O23 O 0.88154 0.04572 0.43779 1.00000
O24 O 0.88421 0.74865 0.74876 1.00000
O25 O 0.90963 0.44524 0.17422 1.00000
O26 O 0.03986 0.78686 0.00307 1.00000
O27 O 0.41175 0.58258 0.94083 1.00000
O28 O 0.58825 0.41742 0.05917 1.00000
O29 O 0.58288 0.86121 0.80765 1.00000
O30 O 0.75829 0.29992 0.59388 1.00000
O31 O 0.37692 0.81735 0.61509 1.00000
O32 O 0.44765 0.12851 0.59000 1.00000
