CaPr(H3Pt)2
Alexandria ALEXAlex-ID: agm004945971 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_882_spg15
CaPr(H3Pt)2
2022-07-23 12:03:03.908700
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004945971).
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 agm004945971
data_agm004945971
_cell_length_a 6.15990
_cell_length_b 6.15990
_cell_length_c 7.00474
_cell_angle_alpha 102.93208
_cell_angle_beta 102.93208
_cell_angle_gamma 104.12672
_cell_volume 240.06866
_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 0.15707 0.84293 0.25000 1.00000
Ca2 Ca 0.84293 0.15707 0.75000 1.00000
Pr1 Pr 0.58456 0.41544 0.25000 1.00000
Pr2 Pr 0.41544 0.58456 0.75000 1.00000
H1 H 0.93125 0.42444 0.12401 1.00000
H2 H 0.57556 0.06875 0.37599 1.00000
H3 H 0.06875 0.57556 0.87599 1.00000
H4 H 0.42444 0.93125 0.62401 1.00000
H5 H 0.20582 0.17667 0.98506 1.00000
H6 H 0.82333 0.79418 0.51494 1.00000
H7 H 0.79418 0.82333 0.01494 1.00000
H8 H 0.17667 0.20582 0.48506 1.00000
H9 H 0.30740 0.56412 0.39048 1.00000
H10 H 0.43588 0.69260 0.10952 1.00000
H11 H 0.69260 0.43588 0.60952 1.00000
H12 H 0.56412 0.30740 0.89048 1.00000
Pt1 Pt 0.32482 0.06322 0.81122 1.00000
Pt2 Pt 0.93678 0.67518 0.68878 1.00000
Pt3 Pt 0.67518 0.93678 0.18878 1.00000
Pt4 Pt 0.06322 0.32482 0.31122 1.00000
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