As3HPt6
Alexandria ALEXAlex-ID: agm007659260 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_287_spg12
H3Pt Pt As2Pt
2024-03-06 01:10:58.648849
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007659260).
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 agm007659260
data_agm007659260
_cell_length_a 5.57241
_cell_length_b 5.92594
_cell_length_c 5.61006
_cell_angle_alpha 110.47721
_cell_angle_beta 92.97944
_cell_angle_gamma 108.56507
_cell_volume 161.71017
_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
As1 As 0.72047 0.44374 0.38184 1.00000
As2 As 0.30006 0.55176 0.63369 1.00000
As3 As 0.01484 0.00134 0.00117 1.00000
H1 H 0.39291 0.00965 0.44769 1.00000
Pt1 Pt 0.94642 0.20580 0.69878 1.00000
Pt2 Pt 0.62460 0.97456 0.21797 1.00000
Pt3 Pt 0.69596 0.54470 0.85213 1.00000
Pt4 Pt 0.32664 0.45361 0.16471 1.00000
Pt5 Pt 0.41424 0.02334 0.78881 1.00000
Pt6 Pt 0.06386 0.79150 0.31321 1.00000
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