ZrInSe2
Alexandria ALEXAlex-ID: agm003144697 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_1259_spg140
Zr4InSe8 In
2015-10-12 19:47:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003144697).
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
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# CIF generated by HEAS from Alexandria entry agm003144697
data_agm003144697
_cell_length_a 7.91144
_cell_length_b 5.72982
_cell_length_c 5.72982
_cell_angle_alpha 103.14383
_cell_angle_beta 121.90810
_cell_angle_gamma 58.09190
_cell_volume 186.68770
_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 0.21993 0.14275 0.20296 1.00000
Se2 Se 0.28007 0.70296 0.64275 1.00000
Se3 Se 0.78007 0.85725 0.79704 1.00000
Se4 Se 0.71993 0.29704 0.35725 1.00000
Zr1 Zr 0.75000 0.37971 0.87971 1.00000
Zr2 Zr 0.25000 0.62029 0.12029 1.00000
In1 In 0.75000 0.79509 0.29509 1.00000
In2 In 0.25000 0.20491 0.70491 1.00000
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