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PtS2(NO2)4

Alexandria ALEX

Alex-ID: agm005244980 · Space group: C2/m (#12)

Basic Information

Formula
PtS2(NO2)4
Alex-ID
agm005244980
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.03
ų
Cell a
6.6427
Å
Cell b
6.6427
Å
Cell c
6.1294
Å
α angle
75.28
°
β angle
75.28
°
γ angle
75.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtS2(NO2)4
Pt
1.00 · 6.7%
S
2.00 · 13.3%
N
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
1.2117
eV/atom
Formation energy
0.0582
eV/atom
Corrected total energy
-84.9456
eV
Raw total energy
-78.0004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
12.6361
Total magnetisation
10.6600
μB

Additional Information

Prototype ID

AB2C4D8_77_spg12

Decomposition

Pt(SO4)2 N2

Computed at

2023-05-06 23:27:47.030543

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: agm005244980).

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 agm005244980
data_agm005244980
_cell_length_a     6.64266
_cell_length_b     6.64266
_cell_length_c     6.12938
_cell_angle_alpha  75.28353
_cell_angle_beta   75.28353
_cell_angle_gamma  75.57043
_cell_volume       248.02667
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.71327 0.71327 0.38395 1.00000
  S2 S 0.28673 0.28673 0.61605 1.00000
  N1 N 0.24905 0.75095 0.00000 1.00000
  N2 N 0.75095 0.24905 0.00000 1.00000
  N3 N 0.85157 0.85157 0.84726 1.00000
  N4 N 0.14843 0.14843 0.15274 1.00000
  O1 O 0.82415 0.52650 0.28436 1.00000
  O2 O 0.17585 0.47350 0.71564 1.00000
  O3 O 0.47350 0.17585 0.71564 1.00000
  O4 O 0.52650 0.82415 0.28436 1.00000
  O5 O 0.87149 0.87149 0.32625 1.00000
  O6 O 0.12851 0.12851 0.67375 1.00000
  O7 O 0.66313 0.66313 0.63644 1.00000
  O8 O 0.33687 0.33687 0.36356 1.00000
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