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K2PdBr2(NO2)2

Alexandria ALEX

Alex-ID: agm010700481 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
K2PdBr2(NO2)2
Alex-ID
agm010700481
Elements
5
Sites
22
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
505.67
ų
Cell a
8.4422
Å
Cell b
8.4422
Å
Cell c
8.8533
Å
α angle
89.64
°
β angle
90.36
°
γ angle
126.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PdBr2(NO2)2
K
4.00 · 18.2%
Pd
2.00 · 9.1%
Br
4.00 · 18.2%
N
4.00 · 18.2%
O
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-1.1697
eV/atom
Corrected total energy
-118.6946
eV
Raw total energy
-113.0763
eV

Electronic Structure

Indirect band gap
1.7187
eV
Direct band gap
1.7819
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_7_spg64

Decomposition

K2PdBr4 PdO KNO3 PdBr2 KBrN4

Computed at

2025-01-26 10:53:39

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: agm010700481).

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 agm010700481
data_agm010700481
_cell_length_a     8.44221
_cell_length_b     8.44221
_cell_length_c     8.85333
_cell_angle_alpha  89.63736
_cell_angle_beta   90.36264
_cell_angle_gamma  126.73451
_cell_volume       505.66866
_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 0.14010 0.35849 0.99851 1.00000
  K2 K 0.35849 0.14010 0.50149 1.00000
  K3 K 0.64151 0.85990 0.49851 1.00000
  K4 K 0.85990 0.64151 0.00149 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.26851 0.76993 0.79782 1.00000
  Br2 Br 0.73149 0.23007 0.20218 1.00000
  Br3 Br 0.76993 0.26851 0.70218 1.00000
  Br4 Br 0.23007 0.73149 0.29782 1.00000
  N1 N 0.86392 0.63387 0.49866 1.00000
  N2 N 0.63387 0.86392 0.00134 1.00000
  N3 N 0.36613 0.13608 0.99866 1.00000
  N4 N 0.13608 0.36613 0.50134 1.00000
  O1 O 0.54654 0.69308 0.05472 1.00000
  O2 O 0.95063 0.80457 0.55120 1.00000
  O3 O 0.04937 0.19543 0.44880 1.00000
  O4 O 0.69308 0.54654 0.44528 1.00000
  O5 O 0.30692 0.45346 0.55472 1.00000
  O6 O 0.19543 0.04937 0.05120 1.00000
  O7 O 0.45346 0.30692 0.94528 1.00000
  O8 O 0.80457 0.95063 0.94880 1.00000
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