Ca2Cd(BPt4)3
Alexandria ALEXAlex-ID: agm004495047 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_101_spg166
Cd2BPt6 CaBPt4 BPt2
2022-06-18 21:57:31.434157
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004495047).
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 agm004495047
data_agm004495047
_cell_length_a 7.28120
_cell_length_b 7.28120
_cell_length_c 7.28120
_cell_angle_alpha 67.41786
_cell_angle_beta 67.41786
_cell_angle_gamma 67.41786
_cell_volume 316.17425
_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 0.59634 0.59634 0.59634 1.00000
Ca2 Ca 0.40366 0.40366 0.40366 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
B1 B 0.50000 0.00000 0.00000 1.00000
B2 B 0.00000 0.50000 0.00000 1.00000
B3 B 0.00000 0.00000 0.50000 1.00000
Pt1 Pt 0.31892 0.31892 0.91064 1.00000
Pt2 Pt 0.86371 0.86371 0.39906 1.00000
Pt3 Pt 0.39906 0.86371 0.86371 1.00000
Pt4 Pt 0.91064 0.31892 0.31892 1.00000
Pt5 Pt 0.86371 0.39906 0.86371 1.00000
Pt6 Pt 0.31892 0.91064 0.31892 1.00000
Pt7 Pt 0.68108 0.68108 0.08936 1.00000
Pt8 Pt 0.13629 0.13629 0.60094 1.00000
Pt9 Pt 0.60094 0.13629 0.13629 1.00000
Pt10 Pt 0.08936 0.68108 0.68108 1.00000
Pt11 Pt 0.13629 0.60094 0.13629 1.00000
Pt12 Pt 0.68108 0.08936 0.68108 1.00000
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