CaSm5Hg6
Alexandria ALEXAlex-ID: agm065572930 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_53_spg71
CaSm3Hg4 SmHg
2024-09-13 11:09:21.374812
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm065572930).
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 agm065572930
data_agm065572930
_cell_length_a 9.27781
_cell_length_b 9.27781
_cell_length_c 9.27781
_cell_angle_alpha 146.38587
_cell_angle_beta 131.66567
_cell_angle_gamma 60.16079
_cell_volume 327.22447
_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 0.00000 0.50000 0.50000 1.00000
Sm1 Sm 0.83737 0.83737 0.00000 1.00000
Sm2 Sm 0.66840 0.16840 0.50000 1.00000
Sm3 Sm 0.50000 0.50000 0.00000 1.00000
Sm4 Sm 0.33160 0.83160 0.50000 1.00000
Sm5 Sm 0.16263 0.16263 0.00000 1.00000
Hg1 Hg 0.41966 0.66764 0.75201 1.00000
Hg2 Hg 0.91563 0.66764 0.24799 1.00000
Hg3 Hg 0.25430 0.00000 0.25430 1.00000
Hg4 Hg 0.74570 0.00000 0.74570 1.00000
Hg5 Hg 0.08437 0.33236 0.75201 1.00000
Hg6 Hg 0.58034 0.33236 0.24799 1.00000
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