SrCa2Hg5
Alexandria ALEXAlex-ID: agm005965629 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_14_spg139
Ca3Hg4 CaHg3 SrHg2
2023-08-21 17:32:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005965629).
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 agm005965629
data_agm005965629
_cell_length_a 5.39113
_cell_length_b 5.39113
_cell_length_c 8.49641
_cell_angle_alpha 108.49724
_cell_angle_beta 108.49728
_cell_angle_gamma 90.00000
_cell_volume 220.69091
_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
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.73718 0.73718 0.47436 1.00000
Ca2 Ca 0.26282 0.26282 0.52564 1.00000
Hg1 Hg 0.50000 0.50000 0.00000 1.00000
Hg2 Hg 0.86885 0.36885 0.73770 1.00000
Hg3 Hg 0.36885 0.86885 0.73770 1.00000
Hg4 Hg 0.13115 0.63115 0.26230 1.00000
Hg5 Hg 0.63115 0.13115 0.26230 1.00000
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