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H6Pt3S

Alexandria ALEX

Alex-ID: agm007335646 · Space group: R-3m (#166)

Basic Information

Formula
H6Pt3S
Alex-ID
agm007335646
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.24
ų
Cell a
5.7229
Å
Cell b
5.7229
Å
Cell c
5.7229
Å
α angle
51.26
°
β angle
51.26
°
γ angle
51.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6Pt3S
H
6.00 · 60.0%
Pt
3.00 · 30.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3267
eV/atom
Formation energy
0.1219
eV/atom
Corrected total energy
-40.6109
eV
Raw total energy
-39.9474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
4.6685
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C6_2255_spg2

Decomposition

PtS H3Pt

Computed at

2024-02-08 04:55:24

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: agm007335646).

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 agm007335646
data_agm007335646
_cell_length_a     5.72289
_cell_length_b     5.72289
_cell_length_c     5.72289
_cell_angle_alpha  51.25681
_cell_angle_beta   51.25681
_cell_angle_gamma  51.25681
_cell_volume       105.23612
_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 0.10586 0.56287 0.10586 1.00000
  H2 H 0.43713 0.89414 0.89414 1.00000
  H3 H 0.89414 0.43713 0.89414 1.00000
  H4 H 0.56287 0.10586 0.10586 1.00000
  H5 H 0.10586 0.10586 0.56287 1.00000
  H6 H 0.89414 0.89414 0.43713 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.32817 0.32817 0.32817 1.00000
  Pt3 Pt 0.67183 0.67183 0.67183 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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