KNpAs3O10
Alexandria ALEXAlex-ID: agm021662234 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
KNpAs3O10
Alex-ID
agm021662234
Elements
4
Sites
60
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
940.09
ų
Cell a
8.6359
Å
Cell b
10.3855
Å
Cell c
10.4817
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNpAs3O10
K
4.00 · 6.7%
Np
4.00 · 6.7%
As
12.00 · 20.0%
O
40.00 · 66.7%
Energy & Stability
Energy above hull
0.0996
eV/atom
Formation energy
-2.0918
eV/atom
Corrected total energy
-435.8015
eV
Raw total energy
-407.7099
eV
Electronic Structure
Indirect band gap
0.2729
eV
Direct band gap
0.2918
eV
DOS at Fermi level
9.2748
Total magnetisation
12.0000
μB
Additional Information
Prototype ID
ABC3D10_3_spg19
Decomposition
K2NpAs2O9 KNp2As3O14 As2O3 AsO2
Computed at
2024-11-16 07:31:32.325846
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: agm021662234).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm021662234
data_agm021662234
_cell_length_a 8.63591
_cell_length_b 10.38553
_cell_length_c 10.48167
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 940.08520
_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 0.90721 0.34885 0.72077 1.00000
K2 K 0.09279 0.84885 0.77923 1.00000
K3 K 0.59279 0.65115 0.22077 1.00000
K4 K 0.40721 0.15115 0.27923 1.00000
Np1 Np 0.35530 0.16285 0.74029 1.00000
Np2 Np 0.64470 0.66285 0.75971 1.00000
Np3 Np 0.14470 0.83715 0.24029 1.00000
Np4 Np 0.85530 0.33715 0.25971 1.00000
As1 As 0.02976 0.11804 0.49791 1.00000
As2 As 0.47024 0.88196 0.99791 1.00000
As3 As 0.97024 0.61804 0.00209 1.00000
As4 As 0.43831 0.86896 0.52311 1.00000
As5 As 0.93831 0.63104 0.47689 1.00000
As6 As 0.06169 0.13104 0.02311 1.00000
As7 As 0.78451 0.00068 0.13125 1.00000
As8 As 0.71549 0.99932 0.63125 1.00000
As9 As 0.56169 0.36896 0.97689 1.00000
As10 As 0.28451 0.49932 0.86875 1.00000
As11 As 0.52976 0.38196 0.50209 1.00000
As12 As 0.21549 0.50068 0.36875 1.00000
O1 O 0.61621 0.95616 0.48733 1.00000
O2 O 0.15995 0.03224 0.12494 1.00000
O3 O 0.63253 0.32612 0.37469 1.00000
O4 O 0.65995 0.46776 0.87506 1.00000
O5 O 0.85640 0.86275 0.19021 1.00000
O6 O 0.62003 0.46408 0.61804 1.00000
O7 O 0.37997 0.96408 0.88196 1.00000
O8 O 0.49997 0.72671 0.58564 1.00000
O9 O 0.78948 0.12535 0.23537 1.00000
O10 O 0.36048 0.85311 0.37607 1.00000
O11 O 0.84005 0.53224 0.37506 1.00000
O12 O 0.08935 0.74172 0.04466 1.00000
O13 O 0.13952 0.14689 0.87607 1.00000
O14 O 0.86048 0.64689 0.62393 1.00000
O15 O 0.00003 0.27329 0.08564 1.00000
O16 O 0.36747 0.82612 0.12531 1.00000
O17 O 0.64360 0.13725 0.69021 1.00000
O18 O 0.88379 0.04384 0.98733 1.00000
O19 O 0.14360 0.36275 0.30979 1.00000
O20 O 0.12003 0.03592 0.38196 1.00000
O21 O 0.41067 0.49905 0.41518 1.00000
O22 O 0.13253 0.17388 0.62531 1.00000
O23 O 0.11621 0.54384 0.51267 1.00000
O24 O 0.08933 0.50095 0.91518 1.00000
O25 O 0.63952 0.35311 0.12393 1.00000
O26 O 0.50003 0.22671 0.91436 1.00000
O27 O 0.86747 0.67388 0.87469 1.00000
O28 O 0.34005 0.96776 0.62494 1.00000
O29 O 0.71052 0.87465 0.73537 1.00000
O30 O 0.35640 0.63725 0.80979 1.00000
O31 O 0.99997 0.77329 0.41436 1.00000
O32 O 0.91065 0.24172 0.45534 1.00000
O33 O 0.21052 0.62535 0.26463 1.00000
O34 O 0.58935 0.75828 0.95534 1.00000
O35 O 0.41065 0.25828 0.54466 1.00000
O36 O 0.28948 0.37465 0.76463 1.00000
O37 O 0.91067 0.00095 0.58482 1.00000
O38 O 0.38379 0.45616 0.01267 1.00000
O39 O 0.58933 0.99905 0.08482 1.00000
O40 O 0.87997 0.53592 0.11804 1.00000
