Sc2HPt6
Alexandria ALEXAlex-ID: agm006516629 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_929_spg121
ScPt3 H2
2024-04-22 11:27:30.258382
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006516629).
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
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# CIF generated by HEAS from Alexandria entry agm006516629
data_agm006516629
_cell_length_a 5.73821
_cell_length_b 5.73821
_cell_length_c 5.73821
_cell_angle_alpha 121.10897
_cell_angle_beta 121.10897
_cell_angle_gamma 88.08970
_cell_volume 131.28393
_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
Sc1 Sc 0.73795 0.73795 0.00000 1.00000
Sc2 Sc 0.26205 0.26205 0.00000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.25017 0.25017 0.50034 1.00000
Pt2 Pt 0.74983 0.25017 0.00000 1.00000
Pt3 Pt 0.74983 0.74983 0.49966 1.00000
Pt4 Pt 0.25017 0.74983 0.00000 1.00000
Pt5 Pt 0.25000 0.75000 0.50000 1.00000
Pt6 Pt 0.75000 0.25000 0.50000 1.00000
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