Navigation

HEAS Data Platform · Materials Science Database

K2PdBr2(NO2)2

Alexandria ALEX

Alex-ID: agm002165083 · Space group: P-1 (#2)

Basic Information

Formula
K2PdBr2(NO2)2
Alex-ID
agm002165083
Elements
5
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
264.12
ų
Cell a
5.5380
Å
Cell b
7.1819
Å
Cell c
7.4832
Å
α angle
66.63
°
β angle
76.29
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PdBr2(NO2)2
O
4.00 · 36.4%
K
2.00 · 18.2%
Br
2.00 · 18.2%
Pd
1.00 · 9.1%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-1.1775
eV/atom
Corrected total energy
-59.4329
eV
Raw total energy
-56.6237
eV

Electronic Structure

Indirect band gap
1.9728
eV
Direct band gap
2.1029
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_8_spg2

Decomposition

K2PdBr4 PdO KNO3 PdBr2 KBrN4

Computed at

2018-07-29 19:29:47

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: agm002165083).

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 agm002165083
data_agm002165083
_cell_length_a     5.53802
_cell_length_b     7.18189
_cell_length_c     7.48324
_cell_angle_alpha  66.62678
_cell_angle_beta   76.28926
_cell_angle_gamma  89.68280
_cell_volume       264.11542
_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
  O1 O 0.85681 0.33048 0.91910 1.00000
  O2 O 0.34006 0.60194 0.31359 1.00000
  O3 O 0.66259 0.40031 0.68320 1.00000
  O4 O 0.14613 0.67161 0.07756 1.00000
  K1 K 0.76560 0.34601 0.31466 1.00000
  K2 K 0.23727 0.65612 0.68216 1.00000
  Br1 Br 0.71490 0.90243 0.72226 1.00000
  Br2 Br 0.28799 0.09972 0.27454 1.00000
  Pd1 Pd 0.50136 0.00109 0.99841 1.00000
  N1 N 0.69796 0.28012 0.84830 1.00000
  N2 N 0.30483 0.72206 0.14843 1.00000
Get direct link