KV2SeO7
Alexandria ALEXAlex-ID: agm005269472 · Space group: Pnma (#62)
Basic Information
Formula
KV2SeO7
Alex-ID
agm005269472
Elements
4
Sites
44
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
734.58
ų
Cell a
5.5294
Å
Cell b
7.0705
Å
Cell c
18.7892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KV2SeO7
K
4.00 · 9.1%
V
8.00 · 18.2%
Se
4.00 · 9.1%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1275
eV/atom
Corrected total energy
-323.7586
eV
Raw total energy
-290.6385
eV
Electronic Structure
Indirect band gap
2.0804
eV
Direct band gap
2.1169
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
ABC2D7_89_spg62
Decomposition
KV2SeO7
Computed at
2022-12-14 22:31:40.999087
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: agm005269472).
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 agm005269472
data_agm005269472
_cell_length_a 5.52940
_cell_length_b 7.07051
_cell_length_c 18.78919
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 734.57622
_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 0.25000 0.24714 0.97190 1.00000
K2 K 0.25000 0.25286 0.47190 1.00000
K3 K 0.75000 0.75286 0.02810 1.00000
K4 K 0.75000 0.74714 0.52810 1.00000
V1 V 0.25000 0.73867 0.87853 1.00000
V2 V 0.25000 0.76133 0.37853 1.00000
V3 V 0.75000 0.26133 0.12147 1.00000
V4 V 0.75000 0.23867 0.62147 1.00000
V5 V 0.25000 0.95285 0.69116 1.00000
V6 V 0.25000 0.54715 0.19116 1.00000
V7 V 0.75000 0.04715 0.30884 1.00000
V8 V 0.75000 0.45285 0.80884 1.00000
Se1 Se 0.25000 0.48579 0.64938 1.00000
Se2 Se 0.25000 0.01421 0.14938 1.00000
Se3 Se 0.75000 0.51421 0.35062 1.00000
Se4 Se 0.75000 0.98579 0.85062 1.00000
O1 O 0.25000 0.89771 0.77875 1.00000
O2 O 0.25000 0.60229 0.27875 1.00000
O3 O 0.75000 0.10229 0.22125 1.00000
O4 O 0.75000 0.39771 0.72125 1.00000
O5 O 0.99726 0.08105 0.66977 1.00000
O6 O 0.50274 0.41895 0.16977 1.00000
O7 O 0.49726 0.91895 0.33023 1.00000
O8 O 0.00274 0.58105 0.83023 1.00000
O9 O 0.00274 0.91895 0.33023 1.00000
O10 O 0.49726 0.58105 0.83023 1.00000
O11 O 0.50274 0.08105 0.66977 1.00000
O12 O 0.99726 0.41895 0.16977 1.00000
O13 O 0.25000 0.73511 0.63558 1.00000
O14 O 0.25000 0.76489 0.13558 1.00000
O15 O 0.75000 0.26489 0.36442 1.00000
O16 O 0.75000 0.23511 0.86442 1.00000
O17 O 0.01185 0.43664 0.59363 1.00000
O18 O 0.48815 0.06336 0.09363 1.00000
O19 O 0.51185 0.56336 0.40637 1.00000
O20 O 0.98815 0.93664 0.90637 1.00000
O21 O 0.98815 0.56336 0.40637 1.00000
O22 O 0.51185 0.93664 0.90637 1.00000
O23 O 0.48815 0.43664 0.59363 1.00000
O24 O 0.01185 0.06336 0.09363 1.00000
O25 O 0.25000 0.63552 0.95800 1.00000
O26 O 0.25000 0.86448 0.45800 1.00000
O27 O 0.75000 0.36448 0.04200 1.00000
O28 O 0.75000 0.13552 0.54200 1.00000
