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PtN2(ClO)2

Alexandria ALEX

Alex-ID: agm005228540 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
PtN2(ClO)2
Alex-ID
agm005228540
Elements
4
Sites
28
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
1,021.65
ų
Cell a
7.7622
Å
Cell b
7.7622
Å
Cell c
16.9564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtN2(ClO)2
Pt
4.00 · 14.3%
N
8.00 · 28.6%
Cl
8.00 · 28.6%
O
8.00 · 28.6%

Energy & Stability

Energy above hull
0.7481
eV/atom
Formation energy
0.0191
eV/atom
Corrected total energy
-137.1328
eV
Raw total energy
-131.5145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5658
Total magnetisation
4.0684
μB

Additional Information

Prototype ID

AB2C2D2_109_spg137

Decomposition

NO2 N2Cl Pt(NO)2 PtCl4

Computed at

2023-05-11 20:14:54.220769

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: agm005228540).

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 agm005228540
data_agm005228540
_cell_length_a     7.76220
_cell_length_b     7.76220
_cell_length_c     16.95636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1021.65029
_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 0.50000 0.07196 1.00000
  Pt2 Pt 0.00000 0.00000 0.57196 1.00000
  Pt3 Pt 0.00000 0.00000 0.42804 1.00000
  Pt4 Pt 0.50000 0.50000 0.92804 1.00000
  N1 N 0.50000 0.12747 0.30299 1.00000
  N2 N 0.50000 0.87253 0.30299 1.00000
  N3 N 0.62747 0.00000 0.80299 1.00000
  N4 N 0.37253 0.00000 0.80299 1.00000
  N5 N 0.00000 0.37253 0.19701 1.00000
  N6 N 0.00000 0.62747 0.19701 1.00000
  N7 N 0.87253 0.50000 0.69701 1.00000
  N8 N 0.12747 0.50000 0.69701 1.00000
  Cl1 Cl 0.50000 0.21794 0.09126 1.00000
  Cl2 Cl 0.50000 0.78206 0.09126 1.00000
  Cl3 Cl 0.71794 0.00000 0.59126 1.00000
  Cl4 Cl 0.28206 0.00000 0.59126 1.00000
  Cl5 Cl 0.00000 0.28206 0.40874 1.00000
  Cl6 Cl 0.00000 0.71794 0.40874 1.00000
  Cl7 Cl 0.78206 0.50000 0.90874 1.00000
  Cl8 Cl 0.21794 0.50000 0.90874 1.00000
  O1 O 0.12271 0.50000 0.19707 1.00000
  O2 O 0.87729 0.50000 0.19707 1.00000
  O3 O 0.00000 0.62271 0.69707 1.00000
  O4 O 0.00000 0.37729 0.69707 1.00000
  O5 O 0.37729 0.00000 0.30293 1.00000
  O6 O 0.62271 0.00000 0.30293 1.00000
  O7 O 0.50000 0.87729 0.80293 1.00000
  O8 O 0.50000 0.12271 0.80293 1.00000
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