Tb6CSe3S2
Alexandria ALEXAlex-ID: agm032081981 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Tb6CSe3S2
2025-01-22 08:34:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032081981).
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 agm032081981
data_agm032081981
_cell_length_a 8.94993
_cell_length_b 8.94993
_cell_length_c 8.06719
_cell_angle_alpha 75.73842
_cell_angle_beta 104.26158
_cell_angle_gamma 154.78195
_cell_volume 266.40260
_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
Tb1 Tb 0.64661 0.35339 0.08192 1.00000
Tb2 Tb 0.33222 0.66778 0.42984 1.00000
Tb3 Tb 0.35339 0.64661 0.91808 1.00000
Tb4 Tb 0.99848 0.00152 0.78923 1.00000
Tb5 Tb 0.00152 0.99848 0.21077 1.00000
Tb6 Tb 0.66778 0.33222 0.57016 1.00000
C1 C 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.50000 0.50000 0.50000 1.00000
Se2 Se 0.17099 0.82901 0.83537 1.00000
Se3 Se 0.82901 0.17099 0.16463 1.00000
S1 S 0.16664 0.83336 0.33074 1.00000
S2 S 0.83336 0.16664 0.66926 1.00000
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