Nd6Te3SeS2
Alexandria ALEXAlex-ID: agm004603268 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
Nd2TeS Nd2TeSe
2022-06-29 22:14:33.329905
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004603268).
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 agm004603268
data_agm004603268
_cell_length_a 7.40677
_cell_length_b 7.40677
_cell_length_c 7.59432
_cell_angle_alpha 99.34441
_cell_angle_beta 99.34441
_cell_angle_gamma 120.04678
_cell_volume 341.06476
_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 0.92969 0.58444 0.78914 1.00000
Nd2 Nd 0.72393 0.72393 0.20766 1.00000
Nd3 Nd 0.07031 0.41556 0.21086 1.00000
Nd4 Nd 0.58444 0.92969 0.78914 1.00000
Nd5 Nd 0.27607 0.27607 0.79234 1.00000
Nd6 Nd 0.41556 0.07031 0.21086 1.00000
Te1 Te 0.16290 0.83710 0.50000 1.00000
Te2 Te 0.83710 0.16290 0.50000 1.00000
Te3 Te 0.50000 0.50000 0.50000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
S1 S 0.33286 0.66714 0.00000 1.00000
S2 S 0.66714 0.33286 0.00000 1.00000
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