Ca4HgPd
Alexandria ALEXAlex-ID: agm005809995 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_167_spg15
Ca5HgPd2 Ca2Hg Ca5Pd2
2023-07-27 08:36:53.832262
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809995).
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 agm005809995
data_agm005809995
_cell_length_a 6.46871
_cell_length_b 8.39825
_cell_length_c 8.39824
_cell_angle_alpha 111.58342
_cell_angle_beta 105.89772
_cell_angle_gamma 105.89771
_cell_volume 370.48783
_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 0.79666 0.64276 0.77377 1.00000
Ca2 Ca 0.08419 0.94374 0.29364 1.00000
Ca3 Ca 0.70334 0.22623 0.35724 1.00000
Ca4 Ca 0.41581 0.70636 0.05626 1.00000
Ca5 Ca 0.58419 0.29364 0.94374 1.00000
Ca6 Ca 0.29666 0.77377 0.64276 1.00000
Ca7 Ca 0.91581 0.05626 0.70636 1.00000
Ca8 Ca 0.20334 0.35724 0.22623 1.00000
Hg1 Hg 0.75000 0.63290 0.36710 1.00000
Hg2 Hg 0.25000 0.36710 0.63290 1.00000
Pd1 Pd 0.25000 0.99831 0.00169 1.00000
Pd2 Pd 0.75000 0.00169 0.99831 1.00000
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