CaLa(PrHg2)2
Alexandria ALEXAlex-ID: agm004809502 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_78_spg166
CaLaHg2 PrHg
2022-07-18 01:27:07.296583
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004809502).
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 agm004809502
data_agm004809502
_cell_length_a 5.45193
_cell_length_b 5.45193
_cell_length_c 9.47872
_cell_angle_alpha 73.28642
_cell_angle_beta 73.28642
_cell_angle_gamma 60.00000
_cell_volume 230.14842
_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 0.50000 0.50000 0.50000 1.00000
La1 La 0.00000 0.00000 0.00000 1.00000
Pr1 Pr 0.75296 0.75296 0.74112 1.00000
Pr2 Pr 0.24704 0.24704 0.25888 1.00000
Hg1 Hg 0.37588 0.37588 0.87237 1.00000
Hg2 Hg 0.87505 0.87505 0.37486 1.00000
Hg3 Hg 0.12495 0.12495 0.62514 1.00000
Hg4 Hg 0.62412 0.62412 0.12763 1.00000
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