Nd(In3Se4)2
Alexandria ALEXAlex-ID: agm003700550 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_65_spg148
InSe Nd2Se3 In2Se3
2022-04-13 14:27:10.801855
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003700550).
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 agm003700550
data_agm003700550
_cell_length_a 7.57590
_cell_length_b 7.57590
_cell_length_c 7.57590
_cell_angle_alpha 91.19761
_cell_angle_beta 91.19761
_cell_angle_gamma 91.19761
_cell_volume 434.52414
_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
Nd1 Nd 0.00000 0.00000 0.00000 1.00000
In1 In 0.62594 0.40895 0.88792 1.00000
In2 In 0.40895 0.88792 0.62594 1.00000
In3 In 0.88792 0.62594 0.40895 1.00000
In4 In 0.37406 0.59105 0.11208 1.00000
In5 In 0.59105 0.11208 0.37406 1.00000
In6 In 0.11208 0.37406 0.59105 1.00000
Se1 Se 0.71820 0.71820 0.71820 1.00000
Se2 Se 0.28180 0.28180 0.28180 1.00000
Se3 Se 0.69026 0.81856 0.18064 1.00000
Se4 Se 0.81856 0.18064 0.69026 1.00000
Se5 Se 0.18064 0.69026 0.81856 1.00000
Se6 Se 0.30974 0.18144 0.81936 1.00000
Se7 Se 0.18144 0.81936 0.30974 1.00000
Se8 Se 0.81936 0.30974 0.18144 1.00000
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