PaTeHS
Alexandria ALEXAlex-ID: agm005189784 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_1534_spg160
PaTeHS
2022-07-10 12:56:01.962444
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005189784).
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 agm005189784
data_agm005189784
_cell_length_a 3.92170
_cell_length_b 3.92170
_cell_length_c 7.51456
_cell_angle_alpha 90.07020
_cell_angle_beta 105.05111
_cell_angle_gamma 120.00436
_cell_volume 95.45559
_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
Pa1 Pa 0.82323 0.27614 0.09937 1.00000
Te1 Te 0.35026 0.04044 0.39070 1.00000
H1 H 0.50390 0.61642 0.12032 1.00000
S1 S 0.01473 0.87142 0.88615 1.00000
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