Th6Pt8Se
Alexandria ALEXAlex-ID: agm072908644 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_261_spg2
Th3Pt5 Th7Se12 ThPt
2024-10-11 15:59:20.409627
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072908644).
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 agm072908644
data_agm072908644
_cell_length_a 8.99971
_cell_length_b 6.45701
_cell_length_c 9.48202
_cell_angle_alpha 125.83951
_cell_angle_beta 118.83018
_cell_angle_gamma 89.80961
_cell_volume 359.85043
_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
Th1 Th 0.91541 0.08113 0.29976 1.00000
Th2 Th 0.40341 0.53295 0.80075 1.00000
Th3 Th 0.61646 0.92264 0.70048 1.00000
Th4 Th 0.08459 0.91887 0.70024 1.00000
Th5 Th 0.59659 0.46705 0.19925 1.00000
Th6 Th 0.38354 0.07736 0.29952 1.00000
Pt1 Pt 0.27542 0.49420 0.16789 1.00000
Pt2 Pt 0.72458 0.50580 0.83211 1.00000
Pt3 Pt 0.88511 0.49577 0.16678 1.00000
Pt4 Pt 0.77428 0.48117 0.54630 1.00000
Pt5 Pt 0.23212 0.94732 0.46619 1.00000
Pt6 Pt 0.11489 0.50423 0.83322 1.00000
Pt7 Pt 0.22572 0.51883 0.45370 1.00000
Pt8 Pt 0.76788 0.05268 0.53381 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
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