K2ZrV(PO5)2
Alexandria ALEXAlex-ID: agm011135441 · Space group: Pna2_1 (#33)
Basic Information
Formula
K2ZrV(PO5)2
Alex-ID
agm011135441
Elements
5
Sites
64
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
953.81
ų
Cell a
6.6492
Å
Cell b
10.8945
Å
Cell c
13.1670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2ZrV(PO5)2
K
8.00 · 12.5%
Zr
4.00 · 6.3%
V
4.00 · 6.3%
P
8.00 · 12.5%
O
40.00 · 62.5%
Energy & Stability
Energy above hull
0.0037
eV/atom
Formation energy
-2.9177
eV/atom
Corrected total energy
-507.8257
eV
Raw total energy
-473.0061
eV
Electronic Structure
Indirect band gap
2.0811
eV
Direct band gap
2.0836
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
ABC2D2E10_8_spg33
Decomposition
K2Zr(PO4)2 KVPO5 ZrO2
Computed at
2025-02-01 04:56:57
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: agm011135441).
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 agm011135441
data_agm011135441
_cell_length_a 6.64922
_cell_length_b 10.89451
_cell_length_c 13.16696
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 953.81435
_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 0.22792 0.30050 0.87021 1.00000
K2 K 0.77208 0.80050 0.12979 1.00000
K3 K 0.72792 0.80050 0.62979 1.00000
K4 K 0.27208 0.30050 0.37021 1.00000
K5 K 0.30252 0.06200 0.60565 1.00000
K6 K 0.69748 0.56200 0.39435 1.00000
K7 K 0.80252 0.56200 0.89435 1.00000
K8 K 0.19748 0.06200 0.10565 1.00000
Zr1 Zr 0.51120 0.00011 0.87410 1.00000
Zr2 Zr 0.48880 0.50011 0.12590 1.00000
Zr3 Zr 0.01120 0.50011 0.62590 1.00000
Zr4 Zr 0.98880 0.00011 0.37410 1.00000
V1 V 0.74941 0.25262 0.74785 1.00000
V2 V 0.25059 0.75262 0.25215 1.00000
V3 V 0.24941 0.75262 0.75215 1.00000
V4 V 0.75059 0.25262 0.24785 1.00000
P1 P 0.50641 0.50593 0.68672 1.00000
P2 P 0.49359 0.00593 0.31328 1.00000
P3 P 0.00641 0.00593 0.81328 1.00000
P4 P 0.99359 0.50593 0.18672 1.00000
P5 P 0.66945 0.25450 0.99917 1.00000
P6 P 0.33055 0.75450 0.00083 1.00000
P7 P 0.16945 0.75450 0.50083 1.00000
P8 P 0.83055 0.25450 0.49917 1.00000
O1 O 0.95044 0.37043 0.73102 1.00000
O2 O 0.04956 0.87043 0.26898 1.00000
O3 O 0.45044 0.87043 0.76898 1.00000
O4 O 0.54956 0.37043 0.23102 1.00000
O5 O 0.53502 0.37233 0.00622 1.00000
O6 O 0.46498 0.87233 0.99378 1.00000
O7 O 0.03502 0.87233 0.49378 1.00000
O8 O 0.96498 0.37233 0.50622 1.00000
O9 O 0.80151 0.23982 0.09482 1.00000
O10 O 0.19849 0.73982 0.90518 1.00000
O11 O 0.30151 0.73982 0.40518 1.00000
O12 O 0.69849 0.23982 0.59482 1.00000
O13 O 0.55207 0.39603 0.75772 1.00000
O14 O 0.44793 0.89603 0.24228 1.00000
O15 O 0.05207 0.89603 0.74228 1.00000
O16 O 0.94793 0.39603 0.25772 1.00000
O17 O 0.05009 0.64203 0.72937 1.00000
O18 O 0.94991 0.14203 0.27063 1.00000
O19 O 0.55009 0.14203 0.77063 1.00000
O20 O 0.44991 0.64203 0.22937 1.00000
O21 O 0.46262 0.61833 0.75561 1.00000
O22 O 0.53738 0.11833 0.24439 1.00000
O23 O 0.96262 0.11833 0.74439 1.00000
O24 O 0.03738 0.61833 0.25561 1.00000
O25 O 0.32351 0.47407 0.61815 1.00000
O26 O 0.67649 0.97407 0.38185 1.00000
O27 O 0.82351 0.97407 0.88185 1.00000
O28 O 0.17649 0.47407 0.11815 1.00000
O29 O 0.80674 0.26733 0.90459 1.00000
O30 O 0.19326 0.76733 0.09541 1.00000
O31 O 0.30674 0.76733 0.59541 1.00000
O32 O 0.69326 0.26733 0.40459 1.00000
O33 O 0.68975 0.53742 0.61792 1.00000
O34 O 0.31025 0.03742 0.38208 1.00000
O35 O 0.18975 0.03742 0.88208 1.00000
O36 O 0.81025 0.53742 0.11792 1.00000
O37 O 0.52156 0.14440 0.98799 1.00000
O38 O 0.47844 0.64440 0.01201 1.00000
O39 O 0.02156 0.64440 0.51201 1.00000
O40 O 0.97844 0.14440 0.48799 1.00000
