HgIrSe2
Alexandria ALEXAlex-ID: agm005751063 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_2428_spg12
Hg(IrSe2)4 Hg
2023-07-13 12:06:47.278382
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751063).
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 agm005751063
data_agm005751063
_cell_length_a 3.81552
_cell_length_b 6.53649
_cell_length_c 8.21236
_cell_angle_alpha 96.49687
_cell_angle_beta 103.38003
_cell_angle_gamma 90.01896
_cell_volume 197.90357
_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
Hg1 Hg 0.28230 0.95342 0.22785 1.00000
Hg2 Hg 0.28263 0.45332 0.22784 1.00000
Ir1 Ir 0.03116 0.20798 0.72579 1.00000
Ir2 Ir 0.53288 0.69975 0.72993 1.00000
Se1 Se 0.10715 0.89236 0.87879 1.00000
Se2 Se 0.95227 0.51590 0.56809 1.00000
Se3 Se 0.61177 0.39184 0.88762 1.00000
Se4 Se 0.45689 0.01532 0.57691 1.00000
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