NaV(PO3)4
Alexandria ALEXAlex-ID: agm018367489 · Space group: P2_1/c (#14)
Basic Information
Formula
NaV(PO3)4
Alex-ID
agm018367489
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
969.26
ų
Cell a
7.7271
Å
Cell b
12.9816
Å
Cell c
12.2022
Å
α angle
90.00
°
β angle
127.64
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaV(PO3)4
Na
4.00 · 5.6%
V
4.00 · 5.6%
P
16.00 · 22.2%
O
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0268
eV/atom
Formation energy
-2.6274
eV/atom
Corrected total energy
-555.4762
eV
Raw total energy
-515.0383
eV
Electronic Structure
Indirect band gap
2.1221
eV
Direct band gap
2.1221
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
ABC4D12_0_spg14
Decomposition
Na2V(PO3)5 V(PO3)3
Computed at
2025-02-20 11:59:59
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: agm018367489).
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 agm018367489
data_agm018367489
_cell_length_a 7.72707
_cell_length_b 12.98155
_cell_length_c 12.20220
_cell_angle_alpha 90.00000
_cell_angle_beta 127.63840
_cell_angle_gamma 90.00000
_cell_volume 969.25788
_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
Na1 Na 0.17551 0.81009 0.54210 1.00000
Na2 Na 0.82449 0.31009 0.95790 1.00000
Na3 Na 0.17551 0.68991 0.04210 1.00000
Na4 Na 0.82449 0.18991 0.45790 1.00000
V1 V 0.61736 0.73233 0.99741 1.00000
V2 V 0.38264 0.23233 0.50259 1.00000
V3 V 0.61736 0.76767 0.49741 1.00000
V4 V 0.38264 0.26767 0.00259 1.00000
P1 P 0.21050 0.05984 0.77673 1.00000
P2 P 0.71250 0.64300 0.27974 1.00000
P3 P 0.57726 0.42452 0.26056 1.00000
P4 P 0.90384 0.33930 0.71344 1.00000
P5 P 0.09616 0.83930 0.78656 1.00000
P6 P 0.42274 0.92452 0.23944 1.00000
P7 P 0.28750 0.14300 0.22026 1.00000
P8 P 0.78950 0.55984 0.72327 1.00000
P9 P 0.21050 0.44016 0.27673 1.00000
P10 P 0.71250 0.85700 0.77974 1.00000
P11 P 0.57726 0.07548 0.76056 1.00000
P12 P 0.90384 0.16070 0.21344 1.00000
P13 P 0.09616 0.66070 0.28656 1.00000
P14 P 0.42274 0.57548 0.73944 1.00000
P15 P 0.28750 0.35700 0.72026 1.00000
P16 P 0.78950 0.94016 0.22327 1.00000
O1 O 0.04323 0.32216 0.65645 1.00000
O2 O 0.45376 0.39963 0.10750 1.00000
O3 O 0.59189 0.98258 0.22347 1.00000
O4 O 0.29262 0.77147 0.87174 1.00000
O5 O 0.30195 0.13520 0.89448 1.00000
O6 O 0.55946 0.66679 0.12615 1.00000
O7 O 0.01786 0.08670 0.63545 1.00000
O8 O 0.05290 0.32216 0.86858 1.00000
O9 O 0.16796 0.95596 0.83014 1.00000
O10 O 0.73887 0.52141 0.29938 1.00000
O11 O 0.66169 0.69192 0.36769 1.00000
O12 O 0.29446 0.84382 0.13491 1.00000
O13 O 0.70554 0.34382 0.36509 1.00000
O14 O 0.83204 0.45596 0.66986 1.00000
O15 O 0.33831 0.19192 0.13231 1.00000
O16 O 0.94710 0.82216 0.63142 1.00000
O17 O 0.26113 0.02141 0.20062 1.00000
O18 O 0.98214 0.58670 0.86455 1.00000
O19 O 0.44054 0.16679 0.37385 1.00000
O20 O 0.69805 0.63520 0.60552 1.00000
O21 O 0.70738 0.27147 0.62826 1.00000
O22 O 0.40811 0.48258 0.27653 1.00000
O23 O 0.95677 0.82216 0.84355 1.00000
O24 O 0.54624 0.89963 0.39250 1.00000
O25 O 0.45376 0.10037 0.60750 1.00000
O26 O 0.04323 0.17784 0.15645 1.00000
O27 O 0.59189 0.51742 0.72347 1.00000
O28 O 0.29262 0.72853 0.37174 1.00000
O29 O 0.30195 0.36480 0.39448 1.00000
O30 O 0.55946 0.83321 0.62615 1.00000
O31 O 0.01786 0.41330 0.13545 1.00000
O32 O 0.73887 0.97859 0.79938 1.00000
O33 O 0.05290 0.17784 0.36858 1.00000
O34 O 0.66169 0.80808 0.86769 1.00000
O35 O 0.16796 0.54404 0.33014 1.00000
O36 O 0.29446 0.65618 0.63491 1.00000
O37 O 0.70554 0.15618 0.86509 1.00000
O38 O 0.33831 0.30808 0.63231 1.00000
O39 O 0.26113 0.47859 0.70062 1.00000
O40 O 0.83204 0.04404 0.16986 1.00000
O41 O 0.94710 0.67784 0.13142 1.00000
O42 O 0.98214 0.91330 0.36455 1.00000
O43 O 0.44054 0.33321 0.87385 1.00000
O44 O 0.69805 0.86480 0.10552 1.00000
O45 O 0.70738 0.22853 0.12826 1.00000
O46 O 0.40811 0.01742 0.77653 1.00000
O47 O 0.54624 0.60037 0.89250 1.00000
O48 O 0.95677 0.67784 0.34355 1.00000
