Ca3(SmHg2)2
Alexandria ALEXAlex-ID: agm005641213 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_138_spg12
Ca2SmHg3 Ca3Hg2 Sm
2023-06-26 19:24:46.363695
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641213).
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 agm005641213
data_agm005641213
_cell_length_a 5.31455
_cell_length_b 5.31763
_cell_length_c 10.50300
_cell_angle_alpha 89.96149
_cell_angle_beta 89.99957
_cell_angle_gamma 60.01926
_cell_volume 257.10673
_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 0.33367 0.33264 0.41156 1.00000
Ca2 Ca 0.00000 0.00000 0.00000 1.00000
Ca3 Ca 0.66633 0.66736 0.58844 1.00000
Sm1 Sm 0.33302 0.33398 0.79680 1.00000
Sm2 Sm 0.66698 0.66602 0.20320 1.00000
Hg1 Hg 0.66633 0.66735 0.89658 1.00000
Hg2 Hg 0.00052 0.99895 0.32921 1.00000
Hg3 Hg 0.99949 0.00105 0.67079 1.00000
Hg4 Hg 0.33367 0.33265 0.10342 1.00000
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