GaHPt2S
Alexandria ALEXAlex-ID: agm007221122 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_2204_spg2
H2S GaPt2 GaPt PtS
2024-03-06 04:41:40.748257
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007221122).
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
@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…
# 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
Get direct link