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K2Ni(PO3)4

Alexandria ALEX

Alex-ID: agm020014586 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2Ni(PO3)4
Alex-ID
agm020014586
Elements
4
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,090.55
ų
Cell a
12.8884
Å
Cell b
7.7808
Å
Cell c
12.1392
Å
α angle
63.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ni(PO3)4
K
8.00 · 10.5%
Ni
4.00 · 5.3%
P
16.00 · 21.1%
O
48.00 · 63.2%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-2.5158
eV/atom
Corrected total energy
-547.7022
eV
Raw total energy
-505.3363
eV

Electronic Structure

Indirect band gap
4.5688
eV
Direct band gap
4.5748
eV
DOS at Fermi level
0.0000
Total magnetisation
7.7704
μB

Additional Information

Prototype ID

AB2C4D12_5_spg14

Decomposition

KNi(PO3)3 KPO3

Computed at

2024-11-17 16:51:52.050598

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: agm020014586).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm020014586
data_agm020014586
_cell_length_a     12.88841
_cell_length_b     7.78082
_cell_length_c     12.13920
_cell_angle_alpha  63.61624
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1090.54651
_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 0.85788 0.56510 0.33769 1.00000
  K2 K 0.88479 0.94538 0.63842 1.00000
  K3 K 0.11521 0.05462 0.36158 1.00000
  K4 K 0.61521 0.94538 0.13842 1.00000
  K5 K 0.35788 0.43490 0.16231 1.00000
  K6 K 0.38479 0.05462 0.86158 1.00000
  K7 K 0.14212 0.43490 0.66231 1.00000
  K8 K 0.64212 0.56510 0.83769 1.00000
  Ni1 Ni 0.35316 0.24334 0.51598 1.00000
  Ni2 Ni 0.14684 0.24334 0.01598 1.00000
  Ni3 Ni 0.85316 0.75666 0.98402 1.00000
  Ni4 Ni 0.64684 0.75666 0.48402 1.00000
  P1 P 0.17085 0.56907 0.34478 1.00000
  P2 P 0.58871 0.07532 0.58688 1.00000
  P3 P 0.43435 0.54886 0.63101 1.00000
  P4 P 0.68650 0.10909 0.80435 1.00000
  P5 P 0.93435 0.45114 0.86899 1.00000
  P6 P 0.08871 0.92468 0.91312 1.00000
  P7 P 0.31350 0.89091 0.19565 1.00000
  P8 P 0.56565 0.45114 0.36899 1.00000
  P9 P 0.06565 0.54886 0.13101 1.00000
  P10 P 0.81350 0.10909 0.30435 1.00000
  P11 P 0.41129 0.92468 0.41312 1.00000
  P12 P 0.67085 0.43093 0.15522 1.00000
  P13 P 0.82915 0.43093 0.65522 1.00000
  P14 P 0.91129 0.07532 0.08688 1.00000
  P15 P 0.18650 0.89091 0.69565 1.00000
  P16 P 0.32915 0.56907 0.84478 1.00000
  O1 O 0.28012 0.37462 0.91523 1.00000
  O2 O 0.52552 0.93524 0.38654 1.00000
  O3 O 0.75115 0.30608 0.76799 1.00000
  O4 O 0.07389 0.54254 0.26610 1.00000
  O5 O 0.85344 0.15998 0.16806 1.00000
  O6 O 0.42611 0.54254 0.76610 1.00000
  O7 O 0.02552 0.06476 0.11346 1.00000
  O8 O 0.78012 0.62538 0.58477 1.00000
  O9 O 0.57389 0.45746 0.23390 1.00000
  O10 O 0.64595 0.89836 0.59985 1.00000
  O11 O 0.35405 0.10164 0.40015 1.00000
  O12 O 0.92611 0.45746 0.73390 1.00000
  O13 O 0.63633 0.60378 0.37160 1.00000
  O14 O 0.38479 0.75640 0.54665 1.00000
  O15 O 0.04848 0.45200 0.89306 1.00000
  O16 O 0.45152 0.45200 0.39306 1.00000
  O17 O 0.47448 0.06476 0.61346 1.00000
  O18 O 0.24253 0.06167 0.15686 1.00000
  O19 O 0.14656 0.84002 0.83194 1.00000
  O20 O 0.74885 0.30608 0.26799 1.00000
  O21 O 0.09965 0.89181 0.61413 1.00000
  O22 O 0.75747 0.93833 0.84314 1.00000
  O23 O 0.37004 0.67518 0.91183 1.00000
  O24 O 0.13633 0.39622 0.12840 1.00000
  O25 O 0.40035 0.89181 0.11413 1.00000
  O26 O 0.25115 0.69392 0.73201 1.00000
  O27 O 0.21988 0.37462 0.41523 1.00000
  O28 O 0.59965 0.10819 0.88587 1.00000
  O29 O 0.90035 0.10819 0.38587 1.00000
  O30 O 0.36367 0.39622 0.62840 1.00000
  O31 O 0.85405 0.89836 0.09985 1.00000
  O32 O 0.62996 0.32482 0.08817 1.00000
  O33 O 0.86367 0.60378 0.87160 1.00000
  O34 O 0.74253 0.93833 0.34314 1.00000
  O35 O 0.25747 0.06167 0.65686 1.00000
  O36 O 0.54848 0.54800 0.60694 1.00000
  O37 O 0.97448 0.93524 0.88654 1.00000
  O38 O 0.24885 0.69392 0.23201 1.00000
  O39 O 0.14595 0.10164 0.90015 1.00000
  O40 O 0.64656 0.15998 0.66806 1.00000
  O41 O 0.35344 0.84002 0.33194 1.00000
  O42 O 0.87004 0.32482 0.58817 1.00000
  O43 O 0.71988 0.62538 0.08477 1.00000
  O44 O 0.95152 0.54800 0.10694 1.00000
  O45 O 0.12996 0.67518 0.41183 1.00000
  O46 O 0.88479 0.24360 0.95335 1.00000
  O47 O 0.61521 0.24360 0.45335 1.00000
  O48 O 0.11521 0.75640 0.04665 1.00000
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