PaTe2H7
Alexandria ALEXAlex-ID: agm006200271 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1548_spg1
PaTe2H H2
2024-02-01 14:16:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200271).
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 agm006200271
data_agm006200271
_cell_length_a 4.31156
_cell_length_b 4.30326
_cell_length_c 11.22920
_cell_angle_alpha 101.17593
_cell_angle_beta 67.83730
_cell_angle_gamma 119.96944
_cell_volume 167.14802
_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
H1 H 0.08599 0.80080 0.52777 1.00000
H2 H 0.99294 0.74620 0.59702 1.00000
H3 H 0.51423 0.41428 0.44470 1.00000
H4 H 0.81257 0.03187 0.37555 1.00000
H5 H 0.62052 0.10107 0.64441 1.00000
H6 H 0.40657 0.46161 0.50876 1.00000
H7 H 0.94088 0.17937 0.40907 1.00000
Te1 Te 0.46144 0.10471 0.80793 1.00000
Te2 Te 0.44759 0.77667 0.16249 1.00000
Pa1 Pa 0.94966 0.44082 0.99047 1.00000
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