Zr(H4Pt)3
Alexandria ALEXAlex-ID: agm007307975 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C12_356_spg166
ZrPt3 H2
2025-05-28 23:53:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007307975).
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 agm007307975
data_agm007307975
_cell_length_a 5.68799
_cell_length_b 5.68799
_cell_length_c 5.71562
_cell_angle_alpha 78.84517
_cell_angle_beta 101.15483
_cell_angle_gamma 100.72263
_cell_volume 175.86307
_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
Zr1 Zr 0.90720 0.09280 0.09150 1.00000
H1 H 0.97658 0.76184 0.02006 1.00000
H2 H 0.63022 0.01309 0.37181 1.00000
H3 H 0.60573 0.77696 0.07101 1.00000
H4 H 0.22444 0.06972 0.39238 1.00000
H5 H 0.60574 0.07113 0.77474 1.00000
H6 H 0.93028 0.77556 0.39238 1.00000
H7 H 0.92887 0.39426 0.77474 1.00000
H8 H 0.98691 0.36978 0.37181 1.00000
H9 H 0.97856 0.02144 0.76364 1.00000
H10 H 0.23816 0.02342 0.02006 1.00000
H11 H 0.62789 0.37211 0.01361 1.00000
H12 H 0.22304 0.39427 0.07101 1.00000
Pt1 Pt 0.41310 0.20786 0.20789 1.00000
Pt2 Pt 0.79117 0.20883 0.58700 1.00000
Pt3 Pt 0.79214 0.58690 0.20789 1.00000
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