Ca6Hg5Sb
Alexandria ALEXAlex-ID: agm006113319 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_53_spg71
Ca3Hg4 Ca16Sb11 CaHg
2023-08-20 03:36:22.498905
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113319).
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 agm006113319
data_agm006113319
_cell_length_a 5.38738
_cell_length_b 9.33895
_cell_length_c 9.33895
_cell_angle_alpha 120.28589
_cell_angle_beta 106.75572
_cell_angle_gamma 106.75573
_cell_volume 330.78371
_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
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.24966 0.08312 0.41633 1.00000
Ca2 Ca 0.75034 0.58367 0.91688 1.00000
Ca3 Ca 0.75095 0.25072 0.25072 1.00000
Ca4 Ca 0.24905 0.74928 0.74928 1.00000
Ca5 Ca 0.24966 0.41633 0.08312 1.00000
Ca6 Ca 0.75034 0.91688 0.58367 1.00000
Hg1 Hg 0.50000 0.17389 0.82611 1.00000
Hg2 Hg 0.00000 0.33438 0.66562 1.00000
Hg3 Hg 0.50000 0.50000 0.50000 1.00000
Hg4 Hg 1.00000 0.66562 0.33438 1.00000
Hg5 Hg 0.50000 0.82611 0.17389 1.00000
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