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Pt(NO2)2

Alexandria ALEX

Alex-ID: agm005220162 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pt(NO2)2
Alex-ID
agm005220162
Elements
3
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
646.73
ų
Cell a
4.8392
Å
Cell b
8.0648
Å
Cell c
16.6602
Å
α angle
84.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt(NO2)2
Pt
4.00 · 14.3%
N
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.4735
eV/atom
Formation energy
-0.3066
eV/atom
Corrected total energy
-175.8878
eV
Raw total energy
-164.6512
eV

Electronic Structure

Indirect band gap
0.6145
eV
Direct band gap
0.6145
eV
DOS at Fermi level
-1.1039
Total magnetisation
16.0003
μB

Additional Information

Prototype ID

AB2C4_2459_spg14

Decomposition

Pt(NO)2 NO2 PtO2

Computed at

2023-05-12 05:00:14.422118

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: agm005220162).

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 agm005220162
data_agm005220162
_cell_length_a     4.83916
_cell_length_b     8.06476
_cell_length_c     16.66020
_cell_angle_alpha  84.08731
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       646.73277
_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
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.00000 0.00000 1.00000
  N1 N 0.66608 0.08135 0.40670 1.00000
  N2 N 0.16608 0.41865 0.59330 1.00000
  N3 N 0.33392 0.91865 0.59330 1.00000
  N4 N 0.83392 0.58135 0.40670 1.00000
  N5 N 0.32909 0.44090 0.91045 1.00000
  N6 N 0.82909 0.05910 0.08955 1.00000
  N7 N 0.67091 0.55910 0.08955 1.00000
  N8 N 0.17091 0.94090 0.91045 1.00000
  O1 O 0.27388 0.36579 0.65433 1.00000
  O2 O 0.77388 0.13421 0.34567 1.00000
  O3 O 0.72612 0.63421 0.34567 1.00000
  O4 O 0.22612 0.86579 0.65433 1.00000
  O5 O 0.71846 0.09729 0.14820 1.00000
  O6 O 0.21846 0.40271 0.85180 1.00000
  O7 O 0.28154 0.90271 0.85180 1.00000
  O8 O 0.78154 0.59729 0.14820 1.00000
  O9 O 0.76342 0.11384 0.71961 1.00000
  O10 O 0.26342 0.38616 0.28039 1.00000
  O11 O 0.23658 0.88616 0.28039 1.00000
  O12 O 0.73658 0.61384 0.71961 1.00000
  O13 O 0.23047 0.31860 0.21799 1.00000
  O14 O 0.73047 0.18140 0.78201 1.00000
  O15 O 0.76953 0.68140 0.78201 1.00000
  O16 O 0.26953 0.81860 0.21799 1.00000
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