Navigation

HEAS Data Platform · Materials Science Database

GeHPt2S

Alexandria ALEX

Alex-ID: agm007461476 · Space group: P-1 (#2)

Basic Information

Formula
GeHPt2S
Alex-ID
agm007461476
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.35
ų
Cell a
3.9369
Å
Cell b
6.8650
Å
Cell c
6.7179
Å
α angle
103.77
°
β angle
98.58
°
γ angle
101.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeHPt2S
Ge
2.00 · 20.0%
H
2.00 · 20.0%
Pt
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2515
eV/atom
Formation energy
-0.2633
eV/atom
Corrected total energy
-50.9541
eV
Raw total energy
-49.6272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0852
eV
DOS at Fermi level
5.2055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2112_spg15

Decomposition

GePtS H3Pt GePt2 PtS

Computed at

2024-03-26 13:49:03

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: agm007461476).

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 agm007461476
data_agm007461476
_cell_length_a     3.93693
_cell_length_b     6.86497
_cell_length_c     6.71793
_cell_angle_alpha  103.77124
_cell_angle_beta   98.58464
_cell_angle_gamma  101.14407
_cell_volume       169.34858
_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
  Ge1 Ge 0.86884 0.66482 0.17079 1.00000
  Ge2 Ge 0.13116 0.33518 0.82921 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.45457 0.89897 0.23316 1.00000
  Pt2 Pt 0.54543 0.10103 0.76684 1.00000
  Pt3 Pt 0.33174 0.45631 0.23220 1.00000
  Pt4 Pt 0.66826 0.54369 0.76780 1.00000
  S1 S 0.30280 0.78876 0.83116 1.00000
  S2 S 0.69720 0.21124 0.16884 1.00000
Get direct link