Ba2NdPaTe6
Alexandria ALEXAlex-ID: agm017376448 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2226_spg4
Nd5Te9 Ba5(PaTe4)3 Nd2Te3 BaTe
2025-02-28 21:39:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017376448).
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 agm017376448
data_agm017376448
_cell_length_a 7.90437
_cell_length_b 8.63528
_cell_length_c 14.11078
_cell_angle_alpha 90.00000
_cell_angle_beta 124.02205
_cell_angle_gamma 90.00000
_cell_volume 798.28099
_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
Ba1 Ba 0.21401 0.59544 0.75011 1.00000
Ba2 Ba 0.21401 0.90456 0.25011 1.00000
Ba3 Ba 0.78599 0.40456 0.24989 1.00000
Ba4 Ba 0.78599 0.09544 0.74989 1.00000
Nd1 Nd 0.00000 0.50000 0.00000 1.00000
Nd2 Nd 0.00000 0.00000 0.50000 1.00000
Pa1 Pa 0.50000 0.50000 0.50000 1.00000
Pa2 Pa 0.50000 0.00000 0.00000 1.00000
Te1 Te 0.13453 0.81588 0.94627 1.00000
Te2 Te 0.13453 0.68412 0.44627 1.00000
Te3 Te 0.86547 0.18412 0.05373 1.00000
Te4 Te 0.86547 0.31588 0.55373 1.00000
Te5 Te 0.73005 0.80203 0.55554 1.00000
Te6 Te 0.73005 0.69797 0.05554 1.00000
Te7 Te 0.26995 0.19797 0.44446 1.00000
Te8 Te 0.26995 0.30203 0.94446 1.00000
Te9 Te 0.36426 0.97944 0.75625 1.00000
Te10 Te 0.36426 0.52056 0.25625 1.00000
Te11 Te 0.63574 0.02056 0.24375 1.00000
Te12 Te 0.63574 0.47944 0.74375 1.00000
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