Cs2Hg3Se
Alexandria ALEXAlex-ID: agm016503244 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5778_spg2
Cs2Se Hg
2025-04-14 08:32:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016503244).
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 agm016503244
data_agm016503244
_cell_length_a 5.78410
_cell_length_b 9.22283
_cell_length_c 9.35781
_cell_angle_alpha 91.21447
_cell_angle_beta 90.01569
_cell_angle_gamma 90.00570
_cell_volume 499.08766
_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
Cs1 Cs 0.74971 0.49295 0.66378 1.00000
Cs2 Cs 0.74951 0.01412 0.66599 1.00000
Cs3 Cs 0.25049 0.98588 0.33401 1.00000
Cs4 Cs 0.25029 0.50705 0.33622 1.00000
Hg1 Hg 0.25011 0.42709 0.93390 1.00000
Hg2 Hg 0.75086 0.24097 0.14415 1.00000
Hg3 Hg 0.24985 0.09449 0.93812 1.00000
Hg4 Hg 0.75015 0.90551 0.06188 1.00000
Hg5 Hg 0.24914 0.75903 0.85585 1.00000
Hg6 Hg 0.74989 0.57291 0.06610 1.00000
Se1 Se 0.24952 0.25197 0.63459 1.00000
Se2 Se 0.75048 0.74803 0.36541 1.00000
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