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K2Pt(NO3)4

Alexandria ALEX

Alex-ID: agm020041147 · Space group: P2_1/c (#14)

Basic Information

Formula
K2Pt(NO3)4
Alex-ID
agm020041147
Elements
4
Sites
38
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
635.51
ų
Cell a
7.6412
Å
Cell b
8.7037
Å
Cell c
9.5555
Å
α angle
90.00
°
β angle
89.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pt(NO3)4
K
4.00 · 10.5%
Pt
2.00 · 5.3%
N
8.00 · 21.1%
O
24.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1904
eV/atom
Corrected total energy
-244.4376
eV
Raw total energy
-227.5826
eV

Electronic Structure

Indirect band gap
2.3986
eV
Direct band gap
2.4004
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0877
μB

Additional Information

Prototype ID

AB2C4D12_34_spg14

Decomposition

K2Pt(NO3)4

Computed at

2024-12-11 05:09:27

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: agm020041147).

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 agm020041147
data_agm020041147
_cell_length_a     7.64124
_cell_length_b     8.70372
_cell_length_c     9.55554
_cell_angle_alpha  90.00000
_cell_angle_beta   89.77888
_cell_angle_gamma  90.00000
_cell_volume       635.50772
_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 0.71555 0.07611 0.87111 1.00000
  K2 K 0.28445 0.92389 0.12889 1.00000
  K3 K 0.71555 0.42389 0.37111 1.00000
  K4 K 0.28445 0.57611 0.62889 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  N1 N 0.15370 0.91053 0.76882 1.00000
  N2 N 0.15370 0.58947 0.26882 1.00000
  N3 N 0.30111 0.29951 0.94940 1.00000
  N4 N 0.84630 0.08947 0.23118 1.00000
  N5 N 0.69889 0.79951 0.55060 1.00000
  N6 N 0.69889 0.70049 0.05060 1.00000
  N7 N 0.84630 0.41053 0.73118 1.00000
  N8 N 0.30111 0.20049 0.44940 1.00000
  O1 O 0.85415 0.12675 0.36749 1.00000
  O2 O 0.66023 0.89777 0.63910 1.00000
  O3 O 0.06772 0.02007 0.81509 1.00000
  O4 O 0.84207 0.68478 0.97100 1.00000
  O5 O 0.33977 0.39777 0.86090 1.00000
  O6 O 0.38890 0.31870 0.47257 1.00000
  O7 O 0.85415 0.37325 0.86749 1.00000
  O8 O 0.93228 0.97993 0.18491 1.00000
  O9 O 0.25209 0.67272 0.33966 1.00000
  O10 O 0.15793 0.18478 0.52900 1.00000
  O11 O 0.25209 0.82728 0.83966 1.00000
  O12 O 0.33977 0.10223 0.36090 1.00000
  O13 O 0.84207 0.81522 0.47100 1.00000
  O14 O 0.06772 0.47993 0.31509 1.00000
  O15 O 0.14585 0.62675 0.13251 1.00000
  O16 O 0.66023 0.60223 0.13910 1.00000
  O17 O 0.15793 0.31522 0.02900 1.00000
  O18 O 0.14585 0.87325 0.63251 1.00000
  O19 O 0.61110 0.68130 0.52743 1.00000
  O20 O 0.74791 0.17272 0.16034 1.00000
  O21 O 0.93228 0.52007 0.68491 1.00000
  O22 O 0.38890 0.18130 0.97257 1.00000
  O23 O 0.61110 0.81870 0.02743 1.00000
  O24 O 0.74791 0.32728 0.66034 1.00000
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