K2Pd(NO2)4
Alexandria ALEXAlex-ID: agm003273682 · Space group: P2_1/c (#14)
Basic Information
Formula
K2Pd(NO2)4
Alex-ID
agm003273682
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
983.84
ų
Cell a
7.8913
Å
Cell b
9.7158
Å
Cell c
12.9391
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.38
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Pd(NO2)4
K
8.00 · 13.3%
Pd
4.00 · 6.7%
N
16.00 · 26.7%
O
32.00 · 53.3%
Energy & Stability
Energy above hull
0.0222
eV/atom
Formation energy
-1.1738
eV/atom
Corrected total energy
-385.9200
eV
Raw total energy
-363.4467
eV
Electronic Structure
Indirect band gap
2.1416
eV
Direct band gap
2.1523
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB2C4D8_62_spg14
Decomposition
Pd(NO)2 KNO3
Computed at
2022-05-05 01:14:40.020716
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: agm003273682).
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 agm003273682
data_agm003273682
_cell_length_a 7.89129
_cell_length_b 9.71584
_cell_length_c 12.93915
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 97.37524
_cell_volume 983.84389
_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 0.34767 0.34259 0.18266 1.00000
K2 K 0.15233 0.65741 0.68266 1.00000
K3 K 0.65233 0.65741 0.81734 1.00000
K4 K 0.84767 0.34259 0.31734 1.00000
K5 K 0.08375 0.80686 0.34430 1.00000
K6 K 0.41625 0.19314 0.84430 1.00000
K7 K 0.91625 0.19314 0.65570 1.00000
K8 K 0.58375 0.80686 0.15570 1.00000
Pd1 Pd 0.50000 0.50000 0.50000 1.00000
Pd2 Pd 0.00000 0.50000 0.00000 1.00000
Pd3 Pd 0.00000 0.00000 0.00000 1.00000
Pd4 Pd 0.50000 0.00000 0.50000 1.00000
N1 N 0.24524 0.41926 0.47783 1.00000
N2 N 0.48911 0.60431 0.36287 1.00000
N3 N 0.01089 0.39569 0.86287 1.00000
N4 N 0.51089 0.39569 0.63713 1.00000
N5 N 0.98911 0.60431 0.13713 1.00000
N6 N 0.25476 0.58074 0.97783 1.00000
N7 N 0.75476 0.58074 0.52217 1.00000
N8 N 0.74524 0.41926 0.02217 1.00000
N9 N 0.23635 0.99356 0.06648 1.00000
N10 N 0.26365 0.00644 0.56648 1.00000
N11 N 0.76365 0.00644 0.93352 1.00000
N12 N 0.73635 0.99356 0.43352 1.00000
N13 N 0.57114 0.89416 0.62794 1.00000
N14 N 0.92886 0.10584 0.12794 1.00000
N15 N 0.42886 0.10584 0.37206 1.00000
N16 N 0.07114 0.89416 0.87206 1.00000
O1 O 0.69693 0.37264 0.10885 1.00000
O2 O 0.80307 0.62736 0.60885 1.00000
O3 O 0.30307 0.62736 0.89115 1.00000
O4 O 0.19693 0.37264 0.39115 1.00000
O5 O 0.06834 0.56528 0.21366 1.00000
O6 O 0.43166 0.43472 0.71366 1.00000
O7 O 0.93166 0.43472 0.78634 1.00000
O8 O 0.40262 0.70275 0.35399 1.00000
O9 O 0.56834 0.56528 0.28634 1.00000
O10 O 0.90262 0.70275 0.14601 1.00000
O11 O 0.59738 0.29725 0.64601 1.00000
O12 O 0.09738 0.29725 0.85399 1.00000
O13 O 0.70425 0.93736 0.67636 1.00000
O14 O 0.79575 0.06264 0.17636 1.00000
O15 O 0.29575 0.06264 0.32364 1.00000
O16 O 0.20425 0.93736 0.82364 1.00000
O17 O 0.47998 0.78584 0.65670 1.00000
O18 O 0.02002 0.21416 0.15670 1.00000
O19 O 0.52002 0.21416 0.34330 1.00000
O20 O 0.97998 0.78584 0.84330 1.00000
O21 O 0.85228 0.09199 0.44934 1.00000
O22 O 0.64772 0.90801 0.94934 1.00000
O23 O 0.14772 0.90801 0.55066 1.00000
O24 O 0.35228 0.09199 0.05066 1.00000
O25 O 0.76259 0.89331 0.37816 1.00000
O26 O 0.73741 0.10669 0.87816 1.00000
O27 O 0.23741 0.10669 0.62184 1.00000
O28 O 0.26259 0.89331 0.12184 1.00000
O29 O 0.64050 0.41862 0.94942 1.00000
O30 O 0.85950 0.58138 0.44942 1.00000
O31 O 0.35950 0.58138 0.05058 1.00000
O32 O 0.14050 0.41862 0.55058 1.00000
