KNb3(AsO5)3
Alexandria ALEXAlex-ID: agm008943330 · Space group: P2_1/c (#14)
Basic Information
Formula
KNb3(AsO5)3
Alex-ID
agm008943330
Elements
4
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,428.73
ų
Cell a
15.3989
Å
Cell b
6.7525
Å
Cell c
15.2932
Å
α angle
63.96
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNb3(AsO5)3
K
4.00 · 4.5%
Nb
12.00 · 13.6%
As
12.00 · 13.6%
O
60.00 · 68.2%
Energy & Stability
Energy above hull
0.0360
eV/atom
Formation energy
-2.3635
eV/atom
Corrected total energy
-686.5222
eV
Raw total energy
-644.3847
eV
Electronic Structure
Indirect band gap
0.0527
eV
Direct band gap
0.1054
eV
DOS at Fermi level
12.7678
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB3C3D15_5_spg14
Decomposition
K2Nb2As2O11 NbAsO5 KNb4AsO13 As2O3
Computed at
2024-11-06 17:14:30.281530
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: agm008943330).
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 agm008943330
data_agm008943330
_cell_length_a 15.39894
_cell_length_b 6.75251
_cell_length_c 15.29325
_cell_angle_alpha 63.95537
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1428.73195
_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 0.18679 0.04633 0.46881 1.00000
K2 K 0.68679 0.95367 0.03119 1.00000
K3 K 0.81321 0.95367 0.53119 1.00000
K4 K 0.31321 0.04633 0.96881 1.00000
Nb1 Nb 0.11298 0.44511 0.05440 1.00000
Nb2 Nb 0.88702 0.55489 0.94560 1.00000
Nb3 Nb 0.38702 0.44511 0.55440 1.00000
Nb4 Nb 0.61298 0.55489 0.44560 1.00000
Nb5 Nb 0.22409 0.69722 0.80429 1.00000
Nb6 Nb 0.77591 0.30278 0.19571 1.00000
Nb7 Nb 0.27591 0.69722 0.30429 1.00000
Nb8 Nb 0.72409 0.30278 0.69571 1.00000
Nb9 Nb 0.52966 0.36106 0.13825 1.00000
Nb10 Nb 0.47034 0.63894 0.86175 1.00000
Nb11 Nb 0.97034 0.36106 0.63825 1.00000
Nb12 Nb 0.02966 0.63894 0.36175 1.00000
As1 As 0.29744 0.28017 0.22000 1.00000
As2 As 0.70256 0.71983 0.78000 1.00000
As3 As 0.20256 0.28017 0.72000 1.00000
As4 As 0.79744 0.71983 0.28000 1.00000
As5 As 0.11900 0.87833 0.12259 1.00000
As6 As 0.88100 0.12167 0.87741 1.00000
As7 As 0.38100 0.87833 0.62259 1.00000
As8 As 0.61900 0.12167 0.37741 1.00000
As9 As 0.00078 0.20846 0.29121 1.00000
As10 As 0.99922 0.79154 0.70879 1.00000
As11 As 0.49922 0.20846 0.79121 1.00000
As12 As 0.50078 0.79154 0.20879 1.00000
O1 O 0.50000 0.50000 0.00000 1.00000
O2 O 0.00000 0.50000 0.50000 1.00000
O3 O 0.11174 0.77659 0.72355 1.00000
O4 O 0.88826 0.22341 0.27645 1.00000
O5 O 0.38826 0.77659 0.22355 1.00000
O6 O 0.61174 0.22341 0.77645 1.00000
O7 O 0.11185 0.74991 0.04793 1.00000
O8 O 0.88844 0.84590 0.95396 1.00000
O9 O 0.38844 0.15410 0.54604 1.00000
O10 O 0.61185 0.25009 0.45207 1.00000
O11 O 0.88815 0.25009 0.95207 1.00000
O12 O 0.11156 0.15410 0.04604 1.00000
O13 O 0.61156 0.84590 0.45396 1.00000
O14 O 0.38815 0.74991 0.54793 1.00000
O15 O 0.24075 0.38331 0.11376 1.00000
O16 O 0.75925 0.61669 0.88624 1.00000
O17 O 0.25925 0.38331 0.61376 1.00000
O18 O 0.74075 0.61669 0.38624 1.00000
O19 O 0.07578 0.30194 0.19593 1.00000
O20 O 0.92422 0.69806 0.80407 1.00000
O21 O 0.42422 0.30194 0.69593 1.00000
O22 O 0.57578 0.69806 0.30407 1.00000
O23 O 0.22509 0.00696 0.79790 1.00000
O24 O 0.77381 0.59921 0.20340 1.00000
O25 O 0.27381 0.40079 0.29660 1.00000
O26 O 0.72509 0.99304 0.70210 1.00000
O27 O 0.77491 0.99304 0.20210 1.00000
O28 O 0.22619 0.40079 0.79660 1.00000
O29 O 0.72619 0.59921 0.70340 1.00000
O30 O 0.27491 0.00696 0.29790 1.00000
O31 O 0.34555 0.64303 0.85749 1.00000
O32 O 0.65445 0.35697 0.14251 1.00000
O33 O 0.15445 0.64303 0.35749 1.00000
O34 O 0.84555 0.35697 0.64251 1.00000
O35 O 0.00000 0.50000 0.00000 1.00000
O36 O 0.50000 0.50000 0.50000 1.00000
O37 O 0.40301 0.31752 0.18325 1.00000
O38 O 0.59699 0.68248 0.81675 1.00000
O39 O 0.09699 0.31752 0.68325 1.00000
O40 O 0.90301 0.68248 0.31675 1.00000
O41 O 0.17332 0.57164 0.92780 1.00000
O42 O 0.82668 0.42836 0.07220 1.00000
O43 O 0.32668 0.57164 0.42780 1.00000
O44 O 0.67332 0.42836 0.57220 1.00000
O45 O 0.02933 0.33195 0.36585 1.00000
O46 O 0.97161 0.06366 0.63319 1.00000
O47 O 0.47161 0.93634 0.86681 1.00000
O48 O 0.52933 0.66805 0.13415 1.00000
O49 O 0.97067 0.66805 0.63415 1.00000
O50 O 0.02839 0.93634 0.36681 1.00000
O51 O 0.52839 0.06366 0.13319 1.00000
O52 O 0.47067 0.33195 0.86585 1.00000
O53 O 0.27533 0.84062 0.66177 1.00000
O54 O 0.72467 0.15938 0.33823 1.00000
O55 O 0.22467 0.84062 0.16177 1.00000
O56 O 0.77533 0.15938 0.83823 1.00000
O57 O 0.03779 0.79564 0.20625 1.00000
O58 O 0.96221 0.20436 0.79375 1.00000
O59 O 0.46221 0.79564 0.70625 1.00000
O60 O 0.53779 0.20436 0.29375 1.00000
