K2V2CoO7
Alexandria ALEXAlex-ID: agm030472296 · Space group: P4_2/mnm (#136)
Basic Information
Formula
K2V2CoO7
Alex-ID
agm030472296
Elements
4
Sites
48
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
837.84
ų
Cell a
8.5035
Å
Cell b
8.5035
Å
Cell c
11.5868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2V2CoO7
K
8.00 · 16.7%
V
8.00 · 16.7%
Co
4.00 · 8.3%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0017
eV/atom
Formation energy
-2.2782
eV/atom
Corrected total energy
-358.4437
eV
Raw total energy
-317.8276
eV
Electronic Structure
Indirect band gap
2.4478
eV
Direct band gap
2.4816
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0011
μB
Additional Information
Prototype ID
AB2C2D7_53_spg14
Decomposition
K2V2CoO7
Computed at
2024-12-04 06:45:27
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: agm030472296).
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 agm030472296
data_agm030472296
_cell_length_a 8.50351
_cell_length_b 8.50351
_cell_length_c 11.58681
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 837.83903
_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 0.81788 0.81788 0.00000 1.00000
K2 K 0.68212 0.31788 0.50000 1.00000
K3 K 0.31788 0.68212 0.50000 1.00000
K4 K 0.18212 0.18212 0.00000 1.00000
K5 K 0.64782 0.35218 0.00000 1.00000
K6 K 0.14782 0.14782 0.50000 1.00000
K7 K 0.85218 0.85218 0.50000 1.00000
K8 K 0.35218 0.64782 0.00000 1.00000
V1 V 0.64194 0.64194 0.71459 1.00000
V2 V 0.35806 0.35806 0.71459 1.00000
V3 V 0.64194 0.64194 0.28541 1.00000
V4 V 0.14194 0.85806 0.21459 1.00000
V5 V 0.85806 0.14194 0.21459 1.00000
V6 V 0.85806 0.14194 0.78541 1.00000
V7 V 0.14194 0.85806 0.78541 1.00000
V8 V 0.35806 0.35806 0.28541 1.00000
Co1 Co 0.00000 0.50000 0.75000 1.00000
Co2 Co 0.00000 0.50000 0.25000 1.00000
Co3 Co 0.50000 0.00000 0.75000 1.00000
Co4 Co 0.50000 0.00000 0.25000 1.00000
O1 O 0.63964 0.63964 0.85940 1.00000
O2 O 0.36036 0.36036 0.85940 1.00000
O3 O 0.63964 0.63964 0.14060 1.00000
O4 O 0.13964 0.86036 0.35940 1.00000
O5 O 0.86036 0.13964 0.35940 1.00000
O6 O 0.86036 0.13964 0.64060 1.00000
O7 O 0.13964 0.86036 0.64060 1.00000
O8 O 0.36036 0.36036 0.14060 1.00000
O9 O 0.41048 0.17445 0.34008 1.00000
O10 O 0.58952 0.82555 0.34008 1.00000
O11 O 0.17445 0.41048 0.65992 1.00000
O12 O 0.67445 0.08952 0.84008 1.00000
O13 O 0.32555 0.91048 0.84008 1.00000
O14 O 0.08952 0.67445 0.15992 1.00000
O15 O 0.91048 0.32555 0.15992 1.00000
O16 O 0.82555 0.58952 0.65992 1.00000
O17 O 0.58952 0.82555 0.65992 1.00000
O18 O 0.41048 0.17445 0.65992 1.00000
O19 O 0.82555 0.58952 0.34008 1.00000
O20 O 0.32555 0.91048 0.15992 1.00000
O21 O 0.00000 0.00000 0.15610 1.00000
O22 O 0.50000 0.50000 0.65610 1.00000
O23 O 0.50000 0.50000 0.34390 1.00000
O24 O 0.00000 0.00000 0.84390 1.00000
O25 O 0.17445 0.41048 0.34008 1.00000
O26 O 0.08952 0.67445 0.84008 1.00000
O27 O 0.91048 0.32555 0.84008 1.00000
O28 O 0.67445 0.08952 0.15992 1.00000
