NaV2P5O16
Alexandria ALEXAlex-ID: agm008908762 · Space group: Pc (#7)
Basic Information
Formula
NaV2P5O16
Alex-ID
agm008908762
Elements
4
Sites
48
Space group
Pc (#7)
Crystal system
monoclinic
Volume
707.65
ų
Cell a
7.5907
Å
Cell b
9.6194
Å
Cell c
10.3673
Å
α angle
90.00
°
β angle
110.80
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaV2P5O16
Na
2.00 · 4.2%
V
4.00 · 8.3%
P
10.00 · 20.8%
O
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0209
eV/atom
Formation energy
-2.6591
eV/atom
Corrected total energy
-379.5109
eV
Raw total energy
-350.3096
eV
Electronic Structure
Indirect band gap
1.8508
eV
Direct band gap
1.8559
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB2C5D16_2_spg7
Decomposition
NaV2P5O16
Computed at
2025-03-01 12:22:23
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: agm008908762).
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 agm008908762
data_agm008908762
_cell_length_a 7.59075
_cell_length_b 9.61944
_cell_length_c 10.36726
_cell_angle_alpha 90.00000
_cell_angle_beta 110.80304
_cell_angle_gamma 90.00000
_cell_volume 707.65285
_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 0.09423 0.81937 0.77017 1.00000
Na2 Na 0.09423 0.18063 0.27017 1.00000
V1 V 0.61880 0.35707 0.46586 1.00000
V2 V 0.06839 0.13713 0.86190 1.00000
V3 V 0.06839 0.86287 0.36190 1.00000
V4 V 0.61880 0.64293 0.96586 1.00000
P1 P 0.38454 0.63665 0.37480 1.00000
P2 P 0.42074 0.20732 0.12869 1.00000
P3 P 0.71907 0.62097 0.29941 1.00000
P4 P 0.87370 0.08298 0.52114 1.00000
P5 P 0.87370 0.91702 0.02114 1.00000
P6 P 0.38454 0.36335 0.87480 1.00000
P7 P 0.48258 0.96090 0.99420 1.00000
P8 P 0.42074 0.79268 0.62869 1.00000
P9 P 0.48258 0.03910 0.49420 1.00000
P10 P 0.71907 0.37903 0.79941 1.00000
O1 O 0.20678 0.19869 0.07082 1.00000
O2 O 0.51080 0.68141 0.28959 1.00000
O3 O 0.69120 0.43311 0.65497 1.00000
O4 O 0.50660 0.26540 0.27004 1.00000
O5 O 0.84626 0.25147 0.83992 1.00000
O6 O 0.66726 0.00330 0.46069 1.00000
O7 O 0.50956 0.05360 0.13084 1.00000
O8 O 0.47785 0.80875 0.02580 1.00000
O9 O 0.49453 0.29001 0.02376 1.00000
O10 O 0.97326 0.96566 0.92467 1.00000
O11 O 0.76770 0.50722 0.40782 1.00000
O12 O 0.84291 0.23901 0.50577 1.00000
O13 O 0.96552 0.03629 0.67042 1.00000
O14 O 0.69120 0.56689 0.15497 1.00000
O15 O 0.84626 0.74853 0.33992 1.00000
O16 O 0.97326 0.03434 0.42467 1.00000
O17 O 0.19424 0.29754 0.80668 1.00000
O18 O 0.84291 0.76099 0.00577 1.00000
O19 O 0.31013 0.01643 0.87962 1.00000
O20 O 0.96552 0.96371 0.17042 1.00000
O21 O 0.20678 0.80131 0.57082 1.00000
O22 O 0.38422 0.51852 0.89727 1.00000
O23 O 0.19424 0.70246 0.30668 1.00000
O24 O 0.51080 0.31859 0.78959 1.00000
O25 O 0.31013 0.98357 0.37962 1.00000
O26 O 0.50660 0.73460 0.77004 1.00000
O27 O 0.66726 0.99670 0.96069 1.00000
O28 O 0.38422 0.48148 0.39727 1.00000
O29 O 0.50956 0.94640 0.63084 1.00000
O30 O 0.47785 0.19125 0.52580 1.00000
O31 O 0.49453 0.70999 0.52376 1.00000
O32 O 0.76770 0.49278 0.90782 1.00000
