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GaHPt2S

Alexandria ALEX

Alex-ID: agm007221122 · Space group: P-1 (#2)

Basic Information

Formula
GaHPt2S
Alex-ID
agm007221122
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
168.80
ų
Cell a
4.5883
Å
Cell b
5.9528
Å
Cell c
7.0837
Å
α angle
104.45
°
β angle
94.91
°
γ angle
112.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaHPt2S
Ga
2.00 · 20.0%
H
2.00 · 20.0%
Pt
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2781
eV/atom
Formation energy
-0.2959
eV/atom
Corrected total energy
-48.1037
eV
Raw total energy
-46.7768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1407
eV
DOS at Fermi level
2.4291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2204_spg2

Decomposition

H2S GaPt2 GaPt PtS

Computed at

2024-03-06 04:41:40.748257

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: agm007221122).

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 agm007221122
data_agm007221122
_cell_length_a     4.58832
_cell_length_b     5.95276
_cell_length_c     7.08369
_cell_angle_alpha  104.45079
_cell_angle_beta   94.91428
_cell_angle_gamma  112.98765
_cell_volume       168.80044
_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
  Ga1 Ga 0.93256 0.49010 0.20410 1.00000
  Ga2 Ga 0.06744 0.50990 0.79590 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.25597 0.88577 0.10214 1.00000
  Pt2 Pt 0.74403 0.11423 0.89786 1.00000
  Pt3 Pt 0.66819 0.29370 0.45671 1.00000
  Pt4 Pt 0.33181 0.70630 0.54329 1.00000
  S1 S 0.65916 0.88581 0.32081 1.00000
  S2 S 0.34084 0.11419 0.67919 1.00000
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