Pu6Te5S
Alexandria ALEXAlex-ID: agm003676785 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_83_spg12
PuTe PuS
2022-04-10 05:37:00.335957
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676785).
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 agm003676785
data_agm003676785
_cell_length_a 7.56654
_cell_length_b 7.55822
_cell_length_c 7.57415
_cell_angle_alpha 60.06955
_cell_angle_beta 80.33721
_cell_angle_gamma 70.34195
_cell_volume 353.51378
_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
Pu1 Pu 0.76713 0.07606 0.31023 1.00000
Pu2 Pu 0.23287 0.61371 0.31023 1.00000
Pu3 Pu 0.24335 0.22643 1.00000 1.00000
Pu4 Pu 0.75665 0.77357 0.00000 1.00000
Pu5 Pu 0.76713 0.38629 0.68977 1.00000
Pu6 Pu 0.23287 0.92394 0.68977 1.00000
Te1 Te 0.50000 0.17737 0.64527 1.00000
Te2 Te 1.00000 0.33589 0.32823 1.00000
Te3 Te 0.50000 0.50000 0.00000 1.00000
Te4 Te 0.00000 0.66411 0.67177 1.00000
Te5 Te 0.50000 0.82263 0.35473 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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