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H6PtS2N

Alexandria ALEX

Alex-ID: agm004969746 · Space group: P2_1/c (#14)

Basic Information

Formula
H6PtS2N
Alex-ID
agm004969746
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
271.37
ų
Cell a
5.7598
Å
Cell b
6.2935
Å
Cell c
8.9168
Å
α angle
90.00
°
β angle
122.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6PtS2N
H
12.00 · 60.0%
Pt
2.00 · 10.0%
S
4.00 · 20.0%
N
2.00 · 10.0%

Energy & Stability

Energy above hull
0.4601
eV/atom
Formation energy
-0.0948
eV/atom
Corrected total energy
-85.3629
eV
Raw total energy
-82.7090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1191_spg14

Decomposition

H3S H9N PtS H8SN2

Computed at

2022-07-23 14:15:12.180600

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: agm004969746).

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 agm004969746
data_agm004969746
_cell_length_a     5.75982
_cell_length_b     6.29351
_cell_length_c     8.91677
_cell_angle_alpha  90.00000
_cell_angle_beta   122.90678
_cell_angle_gamma  90.00000
_cell_volume       271.36853
_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 0.20005 0.53026 0.11364 1.00000
  H2 H 0.70005 0.96974 0.61364 1.00000
  H3 H 0.79995 0.46974 0.88636 1.00000
  H4 H 0.29995 0.03026 0.38636 1.00000
  H5 H 0.52462 0.85684 0.42770 1.00000
  H6 H 0.02462 0.64316 0.92770 1.00000
  H7 H 0.47538 0.14316 0.57230 1.00000
  H8 H 0.97538 0.35684 0.07230 1.00000
  H9 H 0.59418 0.78715 0.19416 1.00000
  H10 H 0.09418 0.71285 0.69416 1.00000
  H11 H 0.40582 0.21285 0.80584 1.00000
  H12 H 0.90582 0.28715 0.30584 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  S1 S 0.91798 0.14380 0.18271 1.00000
  S2 S 0.41798 0.35620 0.68271 1.00000
  S3 S 0.08202 0.85620 0.81729 1.00000
  S4 S 0.58202 0.64380 0.31729 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
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