K7Cr2O8
Alexandria ALEXAlex-ID: agm007990120 · Space group: P2_1/c (#14)
Basic Information
Formula
K7Cr2O8
Alex-ID
agm007990120
Elements
3
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,330.83
ų
Cell a
6.4550
Å
Cell b
10.0420
Å
Cell c
20.5793
Å
α angle
90.00
°
β angle
93.93
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K7Cr2O8
K
28.00 · 41.2%
Cr
8.00 · 11.8%
O
32.00 · 47.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.9245
eV/atom
Corrected total energy
-397.3776
eV
Raw total energy
-358.8003
eV
Electronic Structure
Indirect band gap
0.5927
eV
Direct band gap
0.6021
eV
DOS at Fermi level
-1.0511
Total magnetisation
12.0000
μB
Additional Information
Prototype ID
A2B7C8_5_spg14
Decomposition
K7Cr2O8
Computed at
2025-04-02 23:10:03.982487
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: agm007990120).
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 agm007990120
data_agm007990120
_cell_length_a 6.45495
_cell_length_b 10.04204
_cell_length_c 20.57929
_cell_angle_alpha 90.00000
_cell_angle_beta 93.93346
_cell_angle_gamma 90.00000
_cell_volume 1330.82573
_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 0.04507 0.50525 0.15099 1.00000
K2 K 0.95493 0.00525 0.34901 1.00000
K3 K 0.95493 0.49475 0.84901 1.00000
K4 K 0.04507 0.99475 0.65099 1.00000
K5 K 0.28198 0.11490 0.46911 1.00000
K6 K 0.71802 0.61490 0.03089 1.00000
K7 K 0.71802 0.88510 0.53089 1.00000
K8 K 0.28198 0.38510 0.96911 1.00000
K9 K 0.41127 0.19375 0.11680 1.00000
K10 K 0.58873 0.69375 0.38320 1.00000
K11 K 0.58873 0.80625 0.88320 1.00000
K12 K 0.41127 0.30625 0.61680 1.00000
K13 K 0.92982 0.18048 0.18336 1.00000
K14 K 0.07018 0.68048 0.31664 1.00000
K15 K 0.07018 0.81952 0.81664 1.00000
K16 K 0.92982 0.31952 0.68336 1.00000
K17 K 0.22942 0.44559 0.45096 1.00000
K18 K 0.77058 0.94559 0.04904 1.00000
K19 K 0.77058 0.55441 0.54904 1.00000
K20 K 0.22942 0.05441 0.95096 1.00000
K21 K 0.40085 0.01773 0.27649 1.00000
K22 K 0.59915 0.51773 0.22351 1.00000
K23 K 0.59915 0.98227 0.72351 1.00000
K24 K 0.40085 0.48227 0.77649 1.00000
K25 K 0.67576 0.31656 0.36694 1.00000
K26 K 0.32424 0.81656 0.13306 1.00000
K27 K 0.32424 0.68344 0.63306 1.00000
K28 K 0.67576 0.18344 0.86694 1.00000
Cr1 Cr 0.20377 0.78123 0.47779 1.00000
Cr2 Cr 0.79623 0.28123 0.02221 1.00000
Cr3 Cr 0.79623 0.21877 0.52221 1.00000
Cr4 Cr 0.20377 0.71877 0.97779 1.00000
Cr5 Cr 0.79432 0.64069 0.70494 1.00000
Cr6 Cr 0.79432 0.85931 0.20494 1.00000
Cr7 Cr 0.20568 0.14069 0.79506 1.00000
Cr8 Cr 0.20568 0.35931 0.29506 1.00000
O1 O 0.29597 0.31921 0.21610 1.00000
O2 O 0.70403 0.81921 0.28390 1.00000
O3 O 0.70403 0.68079 0.78390 1.00000
O4 O 0.29597 0.18079 0.71610 1.00000
O5 O 0.23161 0.21913 0.35012 1.00000
O6 O 0.76839 0.71913 0.14988 1.00000
O7 O 0.76839 0.78087 0.64988 1.00000
O8 O 0.23161 0.28087 0.85012 1.00000
O9 O 0.94026 0.41879 0.28182 1.00000
O10 O 0.05974 0.91879 0.21818 1.00000
O11 O 0.05974 0.58121 0.71818 1.00000
O12 O 0.94026 0.08121 0.78182 1.00000
O13 O 0.36767 0.49503 0.32954 1.00000
O14 O 0.63233 0.99503 0.17046 1.00000
O15 O 0.63233 0.50497 0.67046 1.00000
O16 O 0.36767 0.00497 0.82954 1.00000
O17 O 0.02431 0.19438 0.04345 1.00000
O18 O 0.97569 0.80562 0.95655 1.00000
O19 O 0.02431 0.30562 0.54345 1.00000
O20 O 0.40271 0.67090 0.50165 1.00000
O21 O 0.81427 0.11141 0.45749 1.00000
O22 O 0.18573 0.61141 0.04251 1.00000
O23 O 0.18573 0.88859 0.54251 1.00000
O24 O 0.81427 0.38859 0.95749 1.00000
O25 O 0.27086 0.86599 0.40866 1.00000
O26 O 0.72914 0.36599 0.09134 1.00000
O27 O 0.72914 0.13401 0.59134 1.00000
O28 O 0.27086 0.63401 0.90866 1.00000
O29 O 0.40271 0.82910 0.00165 1.00000
O30 O 0.59729 0.32910 0.49835 1.00000
O31 O 0.59729 0.17090 0.99835 1.00000
O32 O 0.97569 0.69438 0.45655 1.00000
