Sc(H4Pt)3
Alexandria ALEXAlex-ID: agm007307803 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C12_356_spg166
ScPt3 H2
2025-05-27 23:25:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007307803).
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 agm007307803
data_agm007307803
_cell_length_a 5.67842
_cell_length_b 5.67842
_cell_length_c 5.68739
_cell_angle_alpha 78.94246
_cell_angle_beta 101.05754
_cell_angle_gamma 100.93381
_cell_volume 174.40154
_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 0.90565 0.09435 0.09484 1.00000
H1 H 0.97577 0.75355 0.02478 1.00000
H2 H 0.62155 0.00865 0.38015 1.00000
H3 H 0.60892 0.77193 0.06238 1.00000
H4 H 0.22862 0.06119 0.39138 1.00000
H5 H 0.60869 0.06235 0.77210 1.00000
H6 H 0.93881 0.77138 0.39138 1.00000
H7 H 0.93765 0.39131 0.77210 1.00000
H8 H 0.99135 0.37845 0.38015 1.00000
H9 H 0.97612 0.02388 0.75541 1.00000
H10 H 0.24645 0.02423 0.02478 1.00000
H11 H 0.62070 0.37930 0.00971 1.00000
H12 H 0.22807 0.39108 0.06238 1.00000
Pt1 Pt 0.41298 0.20910 0.20995 1.00000
Pt2 Pt 0.79079 0.20921 0.58798 1.00000
Pt3 Pt 0.79090 0.58702 0.20995 1.00000
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