K2NiAsO4F
Alexandria ALEXAlex-ID: agm010871232 · Space group: P2_1/c (#14)
Basic Information
Formula
K2NiAsO4F
Alex-ID
agm010871232
Elements
5
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,085.78
ų
Cell a
5.6457
Å
Cell b
14.6029
Å
Cell c
15.4498
Å
α angle
58.48
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2NiAsO4F
K
16.00 · 22.2%
Ni
8.00 · 11.1%
As
8.00 · 11.1%
O
32.00 · 44.4%
F
8.00 · 11.1%
Energy & Stability
Energy above hull
0.0234
eV/atom
Formation energy
-1.9641
eV/atom
Corrected total energy
-412.5458
eV
Raw total energy
-372.7606
eV
Electronic Structure
Indirect band gap
3.4183
eV
Direct band gap
3.4325
eV
DOS at Fermi level
0.0000
Total magnetisation
15.3869
μB
Additional Information
Prototype ID
ABCD2E4_64_spg14
Decomposition
KNiAsO4 KF
Computed at
2024-08-24 23:49:17.430888
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: agm010871232).
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 agm010871232
data_agm010871232
_cell_length_a 5.64572
_cell_length_b 14.60295
_cell_length_c 15.44975
_cell_angle_alpha 58.47717
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1085.77772
_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 0.29149 0.07320 0.09413 1.00000
K2 K 0.79149 0.92680 0.40587 1.00000
K3 K 0.70851 0.92680 0.90587 1.00000
K4 K 0.20851 0.07320 0.59413 1.00000
K5 K 0.25250 0.83335 0.57673 1.00000
K6 K 0.75250 0.16665 0.92327 1.00000
K7 K 0.74750 0.16665 0.42327 1.00000
K8 K 0.24750 0.83335 0.07673 1.00000
K9 K 0.76772 0.42785 0.92097 1.00000
K10 K 0.26772 0.57215 0.57903 1.00000
K11 K 0.23228 0.57215 0.07903 1.00000
K12 K 0.73228 0.42785 0.42097 1.00000
K13 K 0.75735 0.66073 0.66619 1.00000
K14 K 0.25735 0.33927 0.83381 1.00000
K15 K 0.24265 0.33927 0.33381 1.00000
K16 K 0.74265 0.66073 0.16619 1.00000
Ni1 Ni 0.80364 0.18183 0.14794 1.00000
Ni2 Ni 0.30364 0.81817 0.35206 1.00000
Ni3 Ni 0.19636 0.81817 0.85206 1.00000
Ni4 Ni 0.69636 0.18183 0.64794 1.00000
Ni5 Ni 0.23436 0.31596 0.08009 1.00000
Ni6 Ni 0.73436 0.68404 0.41991 1.00000
Ni7 Ni 0.76564 0.68404 0.91991 1.00000
Ni8 Ni 0.26564 0.31596 0.58009 1.00000
As1 As 0.68098 0.90936 0.68814 1.00000
As2 As 0.18098 0.09064 0.81186 1.00000
As3 As 0.31902 0.09064 0.31186 1.00000
As4 As 0.81902 0.90936 0.18814 1.00000
As5 As 0.79374 0.40915 0.65355 1.00000
As6 As 0.29374 0.59085 0.84645 1.00000
As7 As 0.20626 0.59085 0.34645 1.00000
As8 As 0.70626 0.40915 0.15355 1.00000
O1 O 0.08765 0.37495 0.65444 1.00000
O2 O 0.58765 0.62505 0.84556 1.00000
O3 O 0.91235 0.62505 0.34556 1.00000
O4 O 0.41235 0.37495 0.15444 1.00000
O5 O 0.11481 0.87757 0.21935 1.00000
O6 O 0.61481 0.12243 0.28065 1.00000
O7 O 0.88519 0.12243 0.78065 1.00000
O8 O 0.38519 0.87757 0.71935 1.00000
O9 O 0.88315 0.33702 0.11818 1.00000
O10 O 0.38315 0.66298 0.38182 1.00000
O11 O 0.11685 0.66298 0.88182 1.00000
O12 O 0.61685 0.33702 0.61818 1.00000
O13 O 0.24518 0.45467 0.43140 1.00000
O14 O 0.74518 0.54533 0.06860 1.00000
O15 O 0.75482 0.54533 0.56860 1.00000
O16 O 0.25482 0.45467 0.93140 1.00000
O17 O 0.24039 0.12118 0.40092 1.00000
O18 O 0.74039 0.87882 0.09908 1.00000
O19 O 0.75961 0.87882 0.59908 1.00000
O20 O 0.25961 0.12118 0.90092 1.00000
O21 O 0.72576 0.38405 0.77208 1.00000
O22 O 0.22576 0.61595 0.72792 1.00000
O23 O 0.27424 0.61595 0.22792 1.00000
O24 O 0.77424 0.38405 0.27208 1.00000
O25 O 0.22556 0.95399 0.86578 1.00000
O26 O 0.72556 0.04601 0.63422 1.00000
O27 O 0.77444 0.04601 0.13422 1.00000
O28 O 0.27444 0.95399 0.36578 1.00000
O29 O 0.84775 0.83972 0.79820 1.00000
O30 O 0.34775 0.16028 0.70180 1.00000
O31 O 0.15225 0.16028 0.20180 1.00000
O32 O 0.65225 0.83972 0.29820 1.00000
F1 F 0.52040 0.74987 0.48762 1.00000
F2 F 0.02040 0.25013 0.01238 1.00000
F3 F 0.47960 0.25013 0.51238 1.00000
F4 F 0.97960 0.74987 0.98762 1.00000
F5 F 0.52160 0.25056 0.04536 1.00000
F6 F 0.02160 0.74944 0.45464 1.00000
F7 F 0.47840 0.74944 0.95464 1.00000
F8 F 0.97840 0.25056 0.54536 1.00000
