ZrHgSe2
Alexandria ALEXAlex-ID: agm003144658 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_2884_spg15
ZrSe2 Hg
2015-10-14 20:25:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003144658).
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 agm003144658
data_agm003144658
_cell_length_a 18.49839
_cell_length_b 7.50225
_cell_length_c 7.50225
_cell_angle_alpha 93.20885
_cell_angle_beta 119.74719
_cell_angle_gamma 60.25281
_cell_volume 759.44014
_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
Se1 Se 0.99708 0.82857 0.60549 1.00000
Se2 Se 0.50292 0.10549 0.32857 1.00000
Se3 Se 0.00292 0.17143 0.39451 1.00000
Se4 Se 0.49708 0.89451 0.67143 1.00000
Se5 Se 0.77563 0.10297 0.09274 1.00000
Se6 Se 0.72437 0.59274 0.60297 1.00000
Se7 Se 0.22437 0.89703 0.90726 1.00000
Se8 Se 0.27563 0.40726 0.39703 1.00000
Se9 Se 0.49127 0.63540 0.31286 1.00000
Se10 Se 0.00873 0.81286 0.13540 1.00000
Se11 Se 0.50873 0.36460 0.68714 1.00000
Se12 Se 0.99127 0.18714 0.86460 1.00000
Se13 Se 0.75000 0.12824 0.62824 1.00000
Se14 Se 0.25000 0.87176 0.37176 1.00000
Se15 Se 0.75000 0.57787 0.07787 1.00000
Se16 Se 0.25000 0.42213 0.92213 1.00000
Hg1 Hg 0.11284 0.36902 0.46667 1.00000
Hg2 Hg 0.38716 0.96667 0.86902 1.00000
Hg3 Hg 0.88716 0.63098 0.53333 1.00000
Hg4 Hg 0.61284 0.03333 0.13098 1.00000
Hg5 Hg 0.39401 0.49805 0.87129 1.00000
Hg6 Hg 0.10599 0.37129 0.99805 1.00000
Hg7 Hg 0.60599 0.50195 0.12871 1.00000
Hg8 Hg 0.89401 0.62871 0.00195 1.00000
Zr1 Zr 0.36589 0.52605 0.25515 1.00000
Zr2 Zr 0.13411 0.75515 0.02605 1.00000
Zr3 Zr 0.63411 0.47395 0.74485 1.00000
Zr4 Zr 0.86589 0.24485 0.97395 1.00000
Zr5 Zr 0.34823 0.04479 0.23022 1.00000
Zr6 Zr 0.15177 0.73022 0.54479 1.00000
Zr7 Zr 0.65177 0.95521 0.76978 1.00000
Zr8 Zr 0.84823 0.26978 0.45521 1.00000
