Ca5LaHg6
Alexandria ALEXAlex-ID: agm006116972 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_47_spg65
CaLaHg2 CaHg
2023-08-19 20:40:02.378136
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116972).
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 agm006116972
data_agm006116972
_cell_length_a 5.40273
_cell_length_b 7.63273
_cell_length_c 8.50849
_cell_angle_alpha 89.99992
_cell_angle_beta 108.45348
_cell_angle_gamma 90.00004
_cell_volume 332.82786
_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 0.66623 0.50000 0.33101 1.00000
Ca2 Ca 0.33056 0.00001 0.66218 1.00000
Ca3 Ca 0.00000 0.50000 0.00000 1.00000
Ca4 Ca 0.66944 0.99999 0.33782 1.00000
Ca5 Ca 0.33377 0.50000 0.66899 1.00000
Hg1 Hg 0.83107 0.74802 0.66544 1.00000
Hg2 Hg 0.83107 0.25200 0.66544 1.00000
Hg3 Hg 0.50000 0.25047 0.00001 1.00000
Hg4 Hg 0.50000 0.74953 0.99999 1.00000
Hg5 Hg 0.16893 0.74800 0.33456 1.00000
Hg6 Hg 0.16893 0.25198 0.33456 1.00000
La1 La 0.00000 0.00000 0.00000 1.00000
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