K2V2CdO7
Alexandria ALEXAlex-ID: agm030972210 · Space group: P4_2/mnm (#136)
Basic Information
Formula
K2V2CdO7
Alex-ID
agm030972210
Elements
4
Sites
48
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
905.19
ų
Cell a
8.8818
Å
Cell b
8.8818
Å
Cell c
11.4745
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2V2CdO7
K
8.00 · 16.7%
V
8.00 · 16.7%
Cd
4.00 · 8.3%
O
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0015
eV/atom
Formation energy
-2.2808
eV/atom
Corrected total energy
-333.7701
eV
Raw total energy
-300.6500
eV
Electronic Structure
Indirect band gap
3.3393
eV
Direct band gap
3.3393
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D7_53_spg14
Decomposition
K2V2CdO7
Computed at
2025-02-21 20:19:35
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: agm030972210).
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 agm030972210
data_agm030972210
_cell_length_a 8.88181
_cell_length_b 8.88181
_cell_length_c 11.47452
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 905.18635
_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 0.31739 0.31739 0.00000 1.00000
K2 K 0.18261 0.81739 0.50000 1.00000
K3 K 0.81739 0.18261 0.50000 1.00000
K4 K 0.68261 0.68261 0.00000 1.00000
K5 K 0.14922 0.85078 0.00000 1.00000
K6 K 0.64922 0.64922 0.50000 1.00000
K7 K 0.35078 0.35078 0.50000 1.00000
K8 K 0.85078 0.14922 0.00000 1.00000
V1 V 0.13767 0.13767 0.70847 1.00000
V2 V 0.86233 0.86233 0.70847 1.00000
V3 V 0.13767 0.13767 0.29153 1.00000
V4 V 0.63767 0.36233 0.20847 1.00000
V5 V 0.36233 0.63767 0.20847 1.00000
V6 V 0.36233 0.63767 0.79153 1.00000
V7 V 0.63767 0.36233 0.79153 1.00000
V8 V 0.86233 0.86233 0.29153 1.00000
Cd1 Cd 0.50000 0.00000 0.75000 1.00000
Cd2 Cd 0.50000 0.00000 0.25000 1.00000
Cd3 Cd 0.00000 0.50000 0.75000 1.00000
Cd4 Cd 0.00000 0.50000 0.25000 1.00000
O1 O 0.14123 0.14123 0.85518 1.00000
O2 O 0.85877 0.85877 0.85518 1.00000
O3 O 0.14123 0.14123 0.14482 1.00000
O4 O 0.64123 0.35877 0.35518 1.00000
O5 O 0.35877 0.64123 0.35518 1.00000
O6 O 0.35877 0.64123 0.64482 1.00000
O7 O 0.64123 0.35877 0.64482 1.00000
O8 O 0.85877 0.85877 0.14482 1.00000
O9 O 0.91246 0.68948 0.35099 1.00000
O10 O 0.08754 0.31052 0.35099 1.00000
O11 O 0.68948 0.91246 0.64901 1.00000
O12 O 0.18948 0.58754 0.85099 1.00000
O13 O 0.81052 0.41246 0.85099 1.00000
O14 O 0.58754 0.18948 0.14901 1.00000
O15 O 0.41246 0.81052 0.14901 1.00000
O16 O 0.31052 0.08754 0.64901 1.00000
O17 O 0.08754 0.31052 0.64901 1.00000
O18 O 0.91246 0.68948 0.64901 1.00000
O19 O 0.31052 0.08754 0.35099 1.00000
O20 O 0.81052 0.41246 0.14901 1.00000
O21 O 0.50000 0.50000 0.15558 1.00000
O22 O 0.00000 0.00000 0.65558 1.00000
O23 O 0.00000 0.00000 0.34442 1.00000
O24 O 0.50000 0.50000 0.84442 1.00000
O25 O 0.68948 0.91246 0.35099 1.00000
O26 O 0.58754 0.18948 0.85099 1.00000
O27 O 0.41246 0.81052 0.85099 1.00000
O28 O 0.18948 0.58754 0.14901 1.00000
