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HEAS Data Platform · Materials Science Database

K2NiPCO7

Alexandria ALEX

Alex-ID: agm010905450 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
K2NiPCO7
Alex-ID
agm010905450
Elements
5
Sites
24
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
362.19
ų
Cell a
6.5908
Å
Cell b
5.6541
Å
Cell c
9.7194
Å
α angle
89.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NiPCO7
K
4.00 · 16.7%
Ni
2.00 · 8.3%
P
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-2.0418
eV/atom
Corrected total energy
-163.6617
eV
Raw total energy
-149.5016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
13.1086
Total magnetisation
4.4447
μB

Additional Information

Prototype ID

ABCD2E7_17_spg4

Decomposition

K4P2O7 NiCO3 K5P3O10 KO12

Computed at

2024-05-02 20:01:52.790279

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: agm010905450).

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 agm010905450
data_agm010905450
_cell_length_a     6.59078
_cell_length_b     5.65412
_cell_length_c     9.71942
_cell_angle_alpha  89.95483
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.19457
_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 0.76250 0.24856 0.42877 1.00000
  K2 K 0.26250 0.75144 0.57123 1.00000
  K3 K 0.53649 0.74979 0.20335 1.00000
  K4 K 0.03649 0.25021 0.79665 1.00000
  Ni1 Ni 0.25001 0.24905 0.14993 1.00000
  Ni2 Ni 0.75001 0.75095 0.85007 1.00000
  P1 P 0.74850 0.25152 0.07285 1.00000
  P2 P 0.24850 0.74848 0.92715 1.00000
  C1 C 0.23772 0.25165 0.40891 1.00000
  C2 C 0.73772 0.74835 0.59109 1.00000
  O1 O 0.70777 0.74790 0.46095 1.00000
  O2 O 0.20777 0.25210 0.53905 1.00000
  O3 O 0.25119 0.05539 0.33951 1.00000
  O4 O 0.75119 0.94461 0.66049 1.00000
  O5 O 0.25105 0.44707 0.33859 1.00000
  O6 O 0.75105 0.55293 0.66141 1.00000
  O7 O 0.94050 0.24947 0.16679 1.00000
  O8 O 0.44050 0.75053 0.83321 1.00000
  O9 O 0.56395 0.24892 0.17169 1.00000
  O10 O 0.06395 0.75108 0.82831 1.00000
  O11 O 0.25481 0.97114 0.01790 1.00000
  O12 O 0.75481 0.02886 0.98210 1.00000
  O13 O 0.75391 0.48032 0.98688 1.00000
  O14 O 0.25391 0.51968 0.01312 1.00000
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