Ca3Cd2Hg
Alexandria ALEXAlex-ID: agm034152398 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_391_spg164
Ca6Cd5Hg Ca6CdHg5
2025-01-30 22:47:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034152398).
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 agm034152398
data_agm034152398
_cell_length_a 5.40930
_cell_length_b 5.40930
_cell_length_c 13.23048
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 335.26564
_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 0.33333 0.66667 0.41577 1.00000
Ca2 Ca 0.66667 0.33333 0.08663 1.00000
Ca3 Ca 0.00000 0.00000 0.74802 1.00000
Ca4 Ca 0.00000 0.00000 0.25198 1.00000
Ca5 Ca 0.33333 0.66667 0.91337 1.00000
Ca6 Ca 0.66667 0.33333 0.58423 1.00000
Cd1 Cd 0.00000 0.00000 0.50000 1.00000
Cd2 Cd 0.33333 0.66667 0.16222 1.00000
Cd3 Cd 0.66667 0.33333 0.83778 1.00000
Cd4 Cd 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.33333 0.66667 0.66426 1.00000
Hg2 Hg 0.66667 0.33333 0.33574 1.00000
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