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PtS(NO)4

Alexandria ALEX

Alex-ID: agm005288978 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
PtS(NO)4
Alex-ID
agm005288978
Elements
4
Sites
20
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
346.26
ų
Cell a
9.2481
Å
Cell b
9.2481
Å
Cell c
9.2481
Å
α angle
138.31
°
β angle
138.31
°
γ angle
60.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtS(NO)4
Pt
2.00 · 10.0%
S
2.00 · 10.0%
N
8.00 · 40.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
1.7519
eV/atom
Formation energy
0.8867
eV/atom
Corrected total energy
-105.9823
eV
Raw total energy
-99.0370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0511
eV
DOS at Fermi level
8.7407
Total magnetisation
3.7288
μB

Additional Information

Prototype ID

ABC4D4_83_spg141

Decomposition

Pt(SO4)2 Pt N2

Computed at

2023-05-08 07:24:20.284528

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: agm005288978).

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 agm005288978
data_agm005288978
_cell_length_a     9.24815
_cell_length_b     9.24815
_cell_length_c     9.24815
_cell_angle_alpha  138.30504
_cell_angle_beta   138.30504
_cell_angle_gamma  60.43613
_cell_volume       346.26391
_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 0.75000 0.25000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25000 0.75000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  N1 N 0.54928 0.45072 0.50000 1.00000
  N2 N 0.95072 0.04928 0.50000 1.00000
  N3 N 0.79928 0.20072 0.00000 1.00000
  N4 N 0.20072 0.79928 0.00000 1.00000
  N5 N 0.54928 0.04928 0.09856 1.00000
  N6 N 0.95072 0.45072 0.90144 1.00000
  N7 N 0.79928 0.79928 0.59856 1.00000
  N8 N 0.20072 0.20072 0.40144 1.00000
  O1 O 0.19507 0.88124 0.68617 1.00000
  O2 O 0.19507 0.50891 0.31383 1.00000
  O3 O 0.55493 0.74109 0.18617 1.00000
  O4 O 0.55493 0.36876 0.81383 1.00000
  O5 O 0.11876 0.80493 0.31383 1.00000
  O6 O 0.49109 0.80493 0.68617 1.00000
  O7 O 0.25891 0.44507 0.81383 1.00000
  O8 O 0.63124 0.44507 0.18617 1.00000
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