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Cs2PdI2(NO2)2

Alexandria ALEX

Alex-ID: agm010701360 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs2PdI2(NO2)2
Alex-ID
agm010701360
Elements
5
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
348.94
ų
Cell a
6.6565
Å
Cell b
7.6795
Å
Cell c
7.9736
Å
α angle
117.91
°
β angle
100.50
°
γ angle
93.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PdI2(NO2)2
Cs
2.00 · 18.2%
Pd
1.00 · 9.1%
I
2.00 · 18.2%
N
2.00 · 18.2%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-1.1360
eV/atom
Corrected total energy
-58.2401
eV
Raw total energy
-55.4309
eV

Electronic Structure

Indirect band gap
1.9591
eV
Direct band gap
2.0208
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_53_spg2

Decomposition

PdO CsNO3 PdI2 Cs2PdI4 IN4

Computed at

2025-01-21 07:09:40

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: agm010701360).

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 agm010701360
data_agm010701360
_cell_length_a     6.65651
_cell_length_b     7.67954
_cell_length_c     7.97361
_cell_angle_alpha  117.90642
_cell_angle_beta   100.49589
_cell_angle_gamma  93.64505
_cell_volume       348.94237
_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
  Cs1 Cs 0.25113 0.61000 0.29360 1.00000
  Cs2 Cs 0.74887 0.39000 0.70640 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  I1 I 0.26950 0.11841 0.77493 1.00000
  I2 I 0.73050 0.88159 0.22507 1.00000
  N1 N 0.31330 0.72834 0.85252 1.00000
  N2 N 0.68670 0.27166 0.14748 1.00000
  O1 O 0.17552 0.69029 0.92369 1.00000
  O2 O 0.66389 0.39985 0.31064 1.00000
  O3 O 0.33611 0.60015 0.68936 1.00000
  O4 O 0.82448 0.30971 0.07631 1.00000
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