PaNiTe2
Alexandria ALEXAlex-ID: agm005779544 · Space group: Pmma (#51)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7711_spg51
PaTe3 PaNi5 PaTe2
2023-07-13 02:58:50.202980
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779544).
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 agm005779544
data_agm005779544
_cell_length_a 7.55845
_cell_length_b 8.11571
_cell_length_c 7.91990
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 485.82415
_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 0.00000 0.74960 0.50000 1.00000
Pa2 Pa 0.50000 0.75040 0.50000 1.00000
Pa3 Pa 0.50000 0.24960 0.50000 1.00000
Pa4 Pa 0.00000 0.25040 0.50000 1.00000
Ni1 Ni 0.75096 0.00000 0.62519 1.00000
Ni2 Ni 0.74904 0.50000 0.62519 1.00000
Ni3 Ni 0.25096 0.50000 0.37481 1.00000
Ni4 Ni 0.24904 0.00000 0.37481 1.00000
Te1 Te 0.24975 0.00000 0.69620 1.00000
Te2 Te 0.75000 0.25000 0.81955 1.00000
Te3 Te 0.74975 0.50000 0.30380 1.00000
Te4 Te 0.75025 0.00000 0.30380 1.00000
Te5 Te 0.25000 0.25000 0.18045 1.00000
Te6 Te 0.25000 0.75000 0.18045 1.00000
Te7 Te 0.75000 0.75000 0.81955 1.00000
Te8 Te 0.25025 0.50000 0.69620 1.00000
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