Ca2H2Pt5
Alexandria ALEXAlex-ID: agm007365086 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_119_spg12
Ca15Pt32 CaPt3 CaH6Pt
2024-03-05 03:21:13.097772
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007365086).
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 agm007365086
data_agm007365086
_cell_length_a 4.67267
_cell_length_b 5.26837
_cell_length_c 7.00712
_cell_angle_alpha 69.31078
_cell_angle_beta 109.79336
_cell_angle_gamma 111.30939
_cell_volume 145.90017
_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
Ca1 Ca 0.33607 0.47470 0.23198 1.00000
Ca2 Ca 0.66393 0.52530 0.76802 1.00000
H1 H 0.40497 0.01449 0.35506 1.00000
H2 H 0.59503 0.98551 0.64494 1.00000
Pt1 Pt 0.37100 0.92197 0.81509 1.00000
Pt2 Pt 0.62900 0.07803 0.18491 1.00000
Pt3 Pt 0.06549 0.78086 0.43664 1.00000
Pt4 Pt 0.93451 0.21914 0.56336 1.00000
Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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