K3V3(AsO7)2
Alexandria ALEXAlex-ID: agm005288299 · Space group: Pnma (#62)
Basic Information
Formula
K3V3(AsO7)2
Alex-ID
agm005288299
Elements
4
Sites
88
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,368.14
ų
Cell a
7.9351
Å
Cell b
10.3472
Å
Cell c
16.6631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3V3(AsO7)2
K
12.00 · 13.6%
V
12.00 · 13.6%
As
8.00 · 9.1%
O
56.00 · 63.6%
Energy & Stability
Energy above hull
0.0073
eV/atom
Formation energy
-2.1805
eV/atom
Corrected total energy
-629.3931
eV
Raw total energy
-569.8809
eV
Electronic Structure
Indirect band gap
2.8770
eV
Direct band gap
2.8778
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C3D14_6_spg62
Decomposition
K3V5O14 K2V2As2O11 KAsO3
Computed at
2023-03-30 03:11:18.209273
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: agm005288299).
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 agm005288299
data_agm005288299
_cell_length_a 7.93514
_cell_length_b 10.34718
_cell_length_c 16.66306
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1368.14182
_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 0.42059 0.03824 0.38963 1.00000
K2 K 0.45763 0.34724 0.75000 1.00000
K3 K 0.57941 0.96176 0.61037 1.00000
K4 K 0.95763 0.15276 0.75000 1.00000
K5 K 0.42059 0.03824 0.11037 1.00000
K6 K 0.54237 0.65276 0.25000 1.00000
K7 K 0.57941 0.96176 0.88963 1.00000
K8 K 0.92059 0.46176 0.11037 1.00000
K9 K 0.07941 0.53824 0.88963 1.00000
K10 K 0.07941 0.53824 0.61037 1.00000
K11 K 0.92059 0.46176 0.38963 1.00000
K12 K 0.04237 0.84724 0.25000 1.00000
V1 V 0.79877 0.78395 0.44252 1.00000
V2 V 0.73727 0.72857 0.75000 1.00000
V3 V 0.20123 0.21605 0.94252 1.00000
V4 V 0.29877 0.71605 0.05748 1.00000
V5 V 0.76273 0.22857 0.25000 1.00000
V6 V 0.70123 0.28395 0.94252 1.00000
V7 V 0.23727 0.77143 0.75000 1.00000
V8 V 0.70123 0.28395 0.55748 1.00000
V9 V 0.26273 0.27143 0.25000 1.00000
V10 V 0.20123 0.21605 0.55748 1.00000
V11 V 0.29877 0.71605 0.44252 1.00000
V12 V 0.79877 0.78395 0.05748 1.00000
As1 As 0.60924 0.59592 0.92525 1.00000
As2 As 0.10924 0.90408 0.92525 1.00000
As3 As 0.89076 0.09592 0.42525 1.00000
As4 As 0.39076 0.40408 0.42525 1.00000
As5 As 0.10924 0.90408 0.57475 1.00000
As6 As 0.60924 0.59592 0.57475 1.00000
As7 As 0.39076 0.40408 0.07475 1.00000
As8 As 0.89076 0.09592 0.07475 1.00000
O1 O 0.08728 0.12106 0.46415 1.00000
O2 O 0.41272 0.62106 0.96415 1.00000
O3 O 0.58728 0.37894 0.46415 1.00000
O4 O 0.90011 0.62796 0.75000 1.00000
O5 O 0.78128 0.62710 0.51436 1.00000
O6 O 0.80996 0.70365 0.35561 1.00000
O7 O 0.09989 0.37204 0.25000 1.00000
O8 O 0.88077 0.20527 0.34581 1.00000
O9 O 0.41272 0.62106 0.53585 1.00000
O10 O 0.09707 0.67652 0.45615 1.00000
O11 O 0.11923 0.79473 0.65419 1.00000
O12 O 0.11923 0.79473 0.84581 1.00000
O13 O 0.78128 0.62710 0.98564 1.00000
O14 O 0.09707 0.67652 0.04385 1.00000
O15 O 0.40011 0.87204 0.75000 1.00000
O16 O 0.88077 0.20527 0.15419 1.00000
O17 O 0.70091 0.38216 0.25000 1.00000
O18 O 0.28128 0.87290 0.98564 1.00000
O19 O 0.12597 0.05490 0.61727 1.00000
O20 O 0.12597 0.05490 0.88273 1.00000
O21 O 0.80996 0.70365 0.14439 1.00000
O22 O 0.58728 0.37894 0.03585 1.00000
O23 O 0.79909 0.88216 0.75000 1.00000
O24 O 0.62597 0.44510 0.61727 1.00000
O25 O 0.29909 0.61784 0.75000 1.00000
O26 O 0.08728 0.12106 0.03585 1.00000
O27 O 0.91272 0.87894 0.96415 1.00000
O28 O 0.59707 0.82348 0.45615 1.00000
O29 O 0.62597 0.44510 0.88273 1.00000
O30 O 0.71872 0.12710 0.01436 1.00000
O31 O 0.30996 0.79635 0.14439 1.00000
O32 O 0.38077 0.29473 0.34581 1.00000
O33 O 0.90293 0.32348 0.95615 1.00000
O34 O 0.69004 0.20365 0.85561 1.00000
O35 O 0.20091 0.11784 0.25000 1.00000
O36 O 0.19004 0.29635 0.85561 1.00000
O37 O 0.37403 0.55490 0.11727 1.00000
O38 O 0.61923 0.70527 0.65419 1.00000
O39 O 0.21872 0.37290 0.48564 1.00000
O40 O 0.87403 0.94510 0.38273 1.00000
O41 O 0.40293 0.17652 0.95615 1.00000
O42 O 0.90293 0.32348 0.54385 1.00000
O43 O 0.87403 0.94510 0.11727 1.00000
O44 O 0.28128 0.87290 0.51436 1.00000
O45 O 0.21872 0.37290 0.01436 1.00000
O46 O 0.37403 0.55490 0.38273 1.00000
O47 O 0.91272 0.87894 0.53585 1.00000
O48 O 0.61923 0.70527 0.84581 1.00000
O49 O 0.38077 0.29473 0.15419 1.00000
O50 O 0.40293 0.17652 0.54385 1.00000
O51 O 0.30996 0.79635 0.35561 1.00000
O52 O 0.19004 0.29635 0.64439 1.00000
O53 O 0.71872 0.12710 0.48564 1.00000
O54 O 0.69004 0.20365 0.64439 1.00000
O55 O 0.59989 0.12796 0.25000 1.00000
O56 O 0.59707 0.82348 0.04385 1.00000
