K3NbP2O9
Alexandria ALEXAlex-ID: agm005254356 · Space group: P2_1/c (#14)
Basic Information
Formula
K3NbP2O9
Alex-ID
agm005254356
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
944.44
ų
Cell a
17.9902
Å
Cell b
5.2810
Å
Cell c
9.9442
Å
α angle
88.54
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3NbP2O9
K
12.00 · 20.0%
Nb
4.00 · 6.7%
P
8.00 · 13.3%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7885
eV/atom
Corrected total energy
-442.5883
eV
Raw total energy
-417.3059
eV
Electronic Structure
Indirect band gap
2.8187
eV
Direct band gap
2.8187
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4042
μB
Additional Information
Prototype ID
AB2C3D9_43_spg14
Decomposition
K3NbP2O9
Computed at
2023-04-20 01:49:45.142493
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: agm005254356).
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 agm005254356
data_agm005254356
_cell_length_a 17.99021
_cell_length_b 5.28095
_cell_length_c 9.94417
_cell_angle_alpha 88.53888
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 944.44343
_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 0.86111 0.75345 0.07568 1.00000
K2 K 0.63889 0.75345 0.57568 1.00000
K3 K 0.42611 0.25077 0.04249 1.00000
K4 K 0.36111 0.24655 0.42432 1.00000
K5 K 0.13889 0.24655 0.92432 1.00000
K6 K 0.70390 0.24754 0.95358 1.00000
K7 K 0.20390 0.75246 0.54642 1.00000
K8 K 0.29610 0.75246 0.04642 1.00000
K9 K 0.79610 0.24754 0.45358 1.00000
K10 K 0.07389 0.25077 0.54249 1.00000
K11 K 0.57389 0.74923 0.95751 1.00000
K12 K 0.92611 0.74923 0.45751 1.00000
Nb1 Nb 0.41216 0.75900 0.68659 1.00000
Nb2 Nb 0.58784 0.24100 0.31341 1.00000
Nb3 Nb 0.91216 0.24100 0.81341 1.00000
Nb4 Nb 0.08784 0.75900 0.18659 1.00000
P1 P 0.70949 0.75258 0.26298 1.00000
P2 P 0.20949 0.24742 0.23702 1.00000
P3 P 0.96062 0.26060 0.17006 1.00000
P4 P 0.46062 0.73940 0.32994 1.00000
P5 P 0.79051 0.75258 0.76298 1.00000
P6 P 0.03938 0.73940 0.82994 1.00000
P7 P 0.29051 0.24742 0.73702 1.00000
P8 P 0.53938 0.26060 0.67006 1.00000
O1 O 0.42067 0.75665 0.86531 1.00000
O2 O 0.40374 0.75229 0.44612 1.00000
O3 O 0.69873 0.76409 0.11144 1.00000
O4 O 0.30127 0.23591 0.88856 1.00000
O5 O 0.07221 0.78270 0.69065 1.00000
O6 O 0.97572 0.93684 0.85685 1.00000
O7 O 0.59626 0.24771 0.55388 1.00000
O8 O 0.07933 0.75665 0.36531 1.00000
O9 O 0.65994 0.53204 0.33019 1.00000
O10 O 0.28935 0.28528 0.19048 1.00000
O11 O 0.71065 0.71472 0.80952 1.00000
O12 O 0.52428 0.93684 0.35685 1.00000
O13 O 0.84006 0.53204 0.83019 1.00000
O14 O 0.09626 0.75229 0.94612 1.00000
O15 O 0.02428 0.06316 0.14315 1.00000
O16 O 0.50138 0.52978 0.65891 1.00000
O17 O 0.92067 0.24335 0.63469 1.00000
O18 O 0.67801 0.00203 0.33015 1.00000
O19 O 0.90374 0.24771 0.05388 1.00000
O20 O 0.21065 0.28528 0.69048 1.00000
O21 O 0.42779 0.78270 0.19065 1.00000
O22 O 0.32199 0.99797 0.66985 1.00000
O23 O 0.78935 0.71472 0.30952 1.00000
O24 O 0.82199 0.00203 0.83015 1.00000
O25 O 0.15994 0.46796 0.16981 1.00000
O26 O 0.80127 0.76409 0.61144 1.00000
O27 O 0.92779 0.21730 0.30935 1.00000
O28 O 0.19873 0.23591 0.38856 1.00000
O29 O 0.17801 0.99797 0.16985 1.00000
O30 O 0.00138 0.47022 0.84109 1.00000
O31 O 0.49862 0.47022 0.34109 1.00000
O32 O 0.47572 0.06316 0.64315 1.00000
O33 O 0.57933 0.24335 0.13469 1.00000
O34 O 0.99862 0.52978 0.15891 1.00000
O35 O 0.57221 0.21730 0.80935 1.00000
O36 O 0.34006 0.46796 0.66981 1.00000
