BaCa(H4Pt)2
Alexandria ALEXAlex-ID: agm007397679 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_38_spg12
BaH4Pt CaH3Pt BaH6Pt
2025-03-29 06:58:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007397679).
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 agm007397679
data_agm007397679
_cell_length_a 4.75405
_cell_length_b 4.95328
_cell_length_c 7.77430
_cell_angle_alpha 94.32762
_cell_angle_beta 107.77030
_cell_angle_gamma 118.63326
_cell_volume 147.53376
_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
Ba1 Ba 0.04382 0.49970 0.50004 1.00000
Ca1 Ca 0.97101 0.00012 0.00008 1.00000
H1 H 0.67502 0.09869 0.67939 1.00000
H2 H 0.71347 0.60398 0.71061 1.00000
H3 H 0.89725 0.90061 0.32005 1.00000
H4 H 0.33924 0.95210 0.84862 1.00000
H5 H 0.53944 0.04764 0.15078 1.00000
H6 H 0.38528 0.45246 0.89644 1.00000
H7 H 0.39933 0.39629 0.28980 1.00000
H8 H 0.03775 0.54837 0.10424 1.00000
Pt1 Pt 0.53091 0.27910 0.78510 1.00000
Pt2 Pt 0.46749 0.72093 0.21486 1.00000
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