Ba12PdPt5
Alexandria ALEXAlex-ID: agm064532405 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C12_36_spg12
Ba12Pd5Pt Ba2Pt
2024-12-20 06:41:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm064532405).
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 agm064532405
data_agm064532405
_cell_length_a 8.06579
_cell_length_b 8.06579
_cell_length_c 15.06093
_cell_angle_alpha 90.03077
_cell_angle_beta 89.96923
_cell_angle_gamma 58.95800
_cell_volume 839.49714
_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 0.16428 0.83572 0.61232 1.00000
Ba2 Ba 0.83572 0.16428 0.38768 1.00000
Ba3 Ba 0.33908 0.66092 0.11339 1.00000
Ba4 Ba 0.66092 0.33908 0.88661 1.00000
Ba5 Ba 0.00221 0.33532 0.11327 1.00000
Ba6 Ba 0.33532 0.00221 0.88673 1.00000
Ba7 Ba 0.66468 0.99779 0.11327 1.00000
Ba8 Ba 0.99779 0.66468 0.88673 1.00000
Ba9 Ba 0.16898 0.49770 0.38812 1.00000
Ba10 Ba 0.50230 0.83102 0.38812 1.00000
Ba11 Ba 0.49770 0.16898 0.61188 1.00000
Ba12 Ba 0.83102 0.50230 0.61188 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.50000 0.50000 0.50000 1.00000
Pt2 Pt 0.16656 0.16656 0.50000 1.00000
Pt3 Pt 0.83344 0.83344 0.50000 1.00000
Pt4 Pt 0.66644 0.66644 0.00000 1.00000
Pt5 Pt 0.33356 0.33356 0.00000 1.00000
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