K2Pt(NO2)4
Alexandria ALEXAlex-ID: agm003273683 · Space group: P2_1/c (#14)
Basic Information
Formula
K2Pt(NO2)4
Alex-ID
agm003273683
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
990.95
ų
Cell a
7.1992
Å
Cell b
9.8435
Å
Cell c
14.5006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
74.65
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Pt(NO2)4
K
8.00 · 13.3%
Pt
4.00 · 6.7%
N
16.00 · 26.7%
O
32.00 · 53.3%
Energy & Stability
Energy above hull
0.0520
eV/atom
Formation energy
-1.1702
eV/atom
Corrected total energy
-389.2851
eV
Raw total energy
-366.8118
eV
Electronic Structure
Indirect band gap
2.1588
eV
Direct band gap
2.1591
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D8_102_spg14
Decomposition
Pt(NO)2 KNO3
Computed at
2022-06-17 13:25:25.197272
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: agm003273683).
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 agm003273683
data_agm003273683
_cell_length_a 7.19921
_cell_length_b 9.84347
_cell_length_c 14.50060
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 74.65410
_cell_volume 990.95017
_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 0.51394 0.74266 0.15442 1.00000
K2 K 0.51392 0.24268 0.15443 1.00000
K3 K 0.01392 0.24268 0.34557 1.00000
K4 K 0.98606 0.25734 0.65442 1.00000
K5 K 0.98608 0.75732 0.65443 1.00000
K6 K 0.01394 0.74266 0.34558 1.00000
K7 K 0.48608 0.75732 0.84557 1.00000
K8 K 0.48606 0.25734 0.84558 1.00000
Pt1 Pt 0.50000 0.50000 0.50000 1.00000
Pt2 Pt 0.00000 0.00000 0.00000 1.00000
Pt3 Pt 0.50000 0.00000 0.50000 1.00000
Pt4 Pt 0.00000 0.50000 0.00000 1.00000
N1 N 0.73153 0.08024 0.52116 1.00000
N2 N 0.02461 0.02818 0.13900 1.00000
N3 N 0.47551 0.47217 0.63905 1.00000
N4 N 0.73156 0.58026 0.52100 1.00000
N5 N 0.02449 0.52783 0.13905 1.00000
N6 N 0.52449 0.52783 0.36095 1.00000
N7 N 0.76847 0.91976 0.02116 1.00000
N8 N 0.26847 0.91976 0.47884 1.00000
N9 N 0.47539 0.97182 0.63900 1.00000
N10 N 0.97539 0.97182 0.86100 1.00000
N11 N 0.23153 0.08024 0.97884 1.00000
N12 N 0.52461 0.02818 0.36100 1.00000
N13 N 0.26844 0.41974 0.47900 1.00000
N14 N 0.97551 0.47217 0.86095 1.00000
N15 N 0.76844 0.41974 0.02100 1.00000
N16 N 0.23156 0.58026 0.97900 1.00000
O1 O 0.65104 0.94309 0.31541 1.00000
O2 O 0.84596 0.53525 0.58632 1.00000
O3 O 0.91448 0.63195 0.17817 1.00000
O4 O 0.84923 0.55744 0.81539 1.00000
O5 O 0.34577 0.03517 0.91346 1.00000
O6 O 0.08542 0.86764 0.82195 1.00000
O7 O 0.25637 0.67653 0.02976 1.00000
O8 O 0.65423 0.96483 0.08654 1.00000
O9 O 0.41458 0.13236 0.32195 1.00000
O10 O 0.75637 0.67653 0.47024 1.00000
O11 O 0.34596 0.53525 0.91368 1.00000
O12 O 0.24349 0.82348 0.52954 1.00000
O13 O 0.15423 0.96483 0.41346 1.00000
O14 O 0.84896 0.05691 0.81541 1.00000
O15 O 0.65404 0.46475 0.08632 1.00000
O16 O 0.34896 0.05691 0.68459 1.00000
O17 O 0.74349 0.82348 0.97046 1.00000
O18 O 0.08552 0.36805 0.82183 1.00000
O19 O 0.58552 0.36805 0.67817 1.00000
O20 O 0.74363 0.32347 0.97024 1.00000
O21 O 0.91458 0.13236 0.17805 1.00000
O22 O 0.15404 0.46475 0.41368 1.00000
O23 O 0.84577 0.03517 0.58654 1.00000
O24 O 0.75651 0.17652 0.47046 1.00000
O25 O 0.15077 0.44256 0.18461 1.00000
O26 O 0.41448 0.63195 0.32183 1.00000
O27 O 0.65077 0.44256 0.31539 1.00000
O28 O 0.25651 0.17652 0.02954 1.00000
O29 O 0.15104 0.94309 0.18459 1.00000
O30 O 0.24363 0.32347 0.52976 1.00000
O31 O 0.58542 0.86764 0.67805 1.00000
O32 O 0.34923 0.55744 0.68461 1.00000
