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H6Pt(NO)4

Alexandria ALEX

Alex-ID: agm005262282 · Space group: C2/m (#12)

Basic Information

Formula
H6Pt(NO)4
Alex-ID
agm005262282
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.35
ų
Cell a
6.1555
Å
Cell b
6.1555
Å
Cell c
4.5218
Å
α angle
80.18
°
β angle
80.18
°
γ angle
94.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6Pt(NO)4
H
6.00 · 40.0%
Pt
1.00 · 6.7%
N
4.00 · 26.7%
O
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
-0.7520
eV/atom
Corrected total energy
-88.4486
eV
Raw total energy
-85.6394
eV

Electronic Structure

Indirect band gap
2.4980
eV
Direct band gap
2.5398
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D6_18_spg12

Decomposition

Pt(NO)2 H2O N2 Pt

Computed at

2023-05-06 22:00:54.232878

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: agm005262282).

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 agm005262282
data_agm005262282
_cell_length_a     6.15548
_cell_length_b     6.15548
_cell_length_c     4.52181
_cell_angle_alpha  80.17959
_cell_angle_beta   80.17959
_cell_angle_gamma  94.41990
_cell_volume       165.34974
_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
  H1 H 0.65190 0.79834 0.36373 1.00000
  H2 H 0.20166 0.34810 0.63627 1.00000
  H3 H 0.46767 0.98440 0.36939 1.00000
  H4 H 0.01560 0.53233 0.63061 1.00000
  H5 H 0.50963 0.84691 0.08252 1.00000
  H6 H 0.15309 0.49037 0.91748 1.00000
  Pt1 Pt 0.83334 0.16666 0.00000 1.00000
  N1 N 0.05835 0.94165 0.00000 1.00000
  N2 N 0.60844 0.39156 0.00000 1.00000
  N3 N 0.58642 0.91979 0.23167 1.00000
  N4 N 0.08021 0.41358 0.76833 1.00000
  O1 O 0.02056 0.76464 0.19359 1.00000
  O2 O 0.23536 0.97944 0.80641 1.00000
  O3 O 0.43332 0.35545 0.19697 1.00000
  O4 O 0.64455 0.56668 0.80303 1.00000
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