KNi(PO3)3
Alexandria ALEXAlex-ID: agm018501683 · Space group: Pbcm (#57)
Basic Information
Formula
KNi(PO3)3
Alex-ID
agm018501683
Elements
4
Sites
56
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
817.02
ų
Cell a
5.1871
Å
Cell b
12.0782
Å
Cell c
13.0409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNi(PO3)3
K
4.00 · 7.1%
Ni
4.00 · 7.1%
P
12.00 · 21.4%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0136
eV/atom
Formation energy
-2.4632
eV/atom
Corrected total energy
-408.8950
eV
Raw total energy
-374.9565
eV
Electronic Structure
Indirect band gap
4.7549
eV
Direct band gap
4.7562
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9767
μB
Additional Information
Prototype ID
ABC3D9_3_spg57
Decomposition
KNi(PO3)3
Computed at
2024-12-30 17:43:28
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: agm018501683).
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 agm018501683
data_agm018501683
_cell_length_a 5.18707
_cell_length_b 12.07822
_cell_length_c 13.04094
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 817.02271
_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 0.02144 0.61002 0.25000 1.00000
K2 K 0.97856 0.38998 0.75000 1.00000
K3 K 0.02144 0.88998 0.75000 1.00000
K4 K 0.97856 0.11002 0.25000 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Ni2 Ni 0.00000 0.00000 0.50000 1.00000
Ni3 Ni 0.00000 0.50000 0.50000 1.00000
Ni4 Ni 0.00000 0.00000 0.00000 1.00000
P1 P 0.50378 0.41640 0.13345 1.00000
P2 P 0.49622 0.58360 0.63345 1.00000
P3 P 0.50378 0.08360 0.86655 1.00000
P4 P 0.24200 0.25000 0.00000 1.00000
P5 P 0.50378 0.41640 0.36655 1.00000
P6 P 0.49622 0.91640 0.36655 1.00000
P7 P 0.24200 0.25000 0.50000 1.00000
P8 P 0.75800 0.75000 0.50000 1.00000
P9 P 0.49622 0.91640 0.13345 1.00000
P10 P 0.50378 0.08360 0.63345 1.00000
P11 P 0.49622 0.58360 0.86655 1.00000
P12 P 0.75800 0.75000 0.00000 1.00000
O1 O 0.55600 0.79752 0.41706 1.00000
O2 O 0.55600 0.79752 0.08294 1.00000
O3 O 0.78714 0.43977 0.37433 1.00000
O4 O 0.44400 0.29752 0.41706 1.00000
O5 O 0.31513 0.50333 0.40106 1.00000
O6 O 0.44400 0.20248 0.91706 1.00000
O7 O 0.55600 0.70248 0.58294 1.00000
O8 O 0.09642 0.15743 0.05032 1.00000
O9 O 0.31513 0.99667 0.90106 1.00000
O10 O 0.56504 0.88216 0.25000 1.00000
O11 O 0.68487 0.00333 0.40106 1.00000
O12 O 0.43496 0.11784 0.75000 1.00000
O13 O 0.78714 0.06023 0.62567 1.00000
O14 O 0.68487 0.49667 0.90106 1.00000
O15 O 0.21286 0.93977 0.12567 1.00000
O16 O 0.09642 0.15743 0.44968 1.00000
O17 O 0.43496 0.38216 0.25000 1.00000
O18 O 0.68487 0.49667 0.59894 1.00000
O19 O 0.09642 0.34257 0.94968 1.00000
O20 O 0.44400 0.20248 0.58294 1.00000
O21 O 0.21286 0.56023 0.62567 1.00000
O22 O 0.31513 0.50333 0.09894 1.00000
O23 O 0.68487 0.00333 0.09894 1.00000
O24 O 0.21286 0.56023 0.87433 1.00000
O25 O 0.21286 0.93977 0.37433 1.00000
O26 O 0.90358 0.65743 0.44968 1.00000
O27 O 0.78714 0.06023 0.87433 1.00000
O28 O 0.56504 0.61784 0.75000 1.00000
O29 O 0.09642 0.34257 0.55032 1.00000
O30 O 0.31513 0.99667 0.59894 1.00000
O31 O 0.90358 0.65743 0.05032 1.00000
O32 O 0.55600 0.70248 0.91706 1.00000
O33 O 0.78714 0.43977 0.12567 1.00000
O34 O 0.90358 0.84257 0.94968 1.00000
O35 O 0.90358 0.84257 0.55032 1.00000
O36 O 0.44400 0.29752 0.08294 1.00000
