Ac3HgSe2
Alexandria ALEXAlex-ID: agm005647150 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_35_spg14
AcHg AcSe
2023-08-24 21:10:15.827687
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005647150).
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 agm005647150
data_agm005647150
_cell_length_a 6.45048
_cell_length_b 9.18193
_cell_length_c 13.65886
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.87525
_cell_volume 808.98232
_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
Ac1 Ac 0.25234 0.62938 0.58346 1.00000
Ac2 Ac 0.25234 0.12938 0.91654 1.00000
Ac3 Ac 0.24970 0.61744 0.91141 1.00000
Ac4 Ac 0.24970 0.11744 0.58859 1.00000
Ac5 Ac 0.24844 0.62820 0.25166 1.00000
Ac6 Ac 0.24844 0.12820 0.24834 1.00000
Ac7 Ac 0.75156 0.87180 0.75166 1.00000
Ac8 Ac 0.75156 0.37180 0.74834 1.00000
Ac9 Ac 0.75030 0.88256 0.41141 1.00000
Ac10 Ac 0.75030 0.38256 0.08859 1.00000
Ac11 Ac 0.74766 0.87062 0.08346 1.00000
Ac12 Ac 0.74766 0.37062 0.41654 1.00000
Hg1 Hg 0.24734 0.87116 0.08211 1.00000
Hg2 Hg 0.24734 0.37116 0.41789 1.00000
Hg3 Hg 0.75266 0.62884 0.58211 1.00000
Hg4 Hg 0.75266 0.12884 0.91789 1.00000
Se1 Se 0.25165 0.87245 0.75162 1.00000
Se2 Se 0.25165 0.37245 0.74838 1.00000
Se3 Se 0.25027 0.88109 0.41609 1.00000
Se4 Se 0.25027 0.38109 0.08391 1.00000
Se5 Se 0.74973 0.61891 0.91609 1.00000
Se6 Se 0.74973 0.11891 0.58391 1.00000
Se7 Se 0.74835 0.62755 0.25162 1.00000
Se8 Se 0.74835 0.12755 0.24838 1.00000
