Nd4TlTe2
Alexandria ALEXAlex-ID: agm003454155 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_191_spg122
Nd4TlTe3 Nd5Tl3 Nd
2022-02-20 01:37:16.270023
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003454155).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003454155
data_agm003454155
_cell_length_a 8.56277
_cell_length_b 8.56281
_cell_length_c 8.55575
_cell_angle_alpha 108.93027
_cell_angle_beta 108.94313
_cell_angle_gamma 110.57915
_cell_volume 482.57917
_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
Nd1 Nd 0.93916 0.24993 0.31015 1.00000
Nd2 Nd 0.31083 0.50007 0.18985 1.00000
Nd3 Nd 0.93979 0.62903 0.68987 1.00000
Nd4 Nd 0.75006 0.06082 0.68984 1.00000
Nd5 Nd 0.37097 0.06021 0.31014 1.00000
Nd6 Nd 0.31021 0.12097 0.81013 1.00000
Nd7 Nd 0.49994 0.68915 0.81014 1.00000
Nd8 Nd 0.87903 0.68981 0.18988 1.00000
Tl1 Tl 0.24999 0.74998 0.50000 1.00000
Tl2 Tl 0.00001 0.00002 1.00000 1.00000
Te1 Te 0.62501 0.37500 0.75001 1.00000
Te2 Te 0.62499 0.87500 0.24999 1.00000
Te3 Te 0.62500 0.37500 0.25000 1.00000
Te4 Te 0.12500 0.37500 0.75000 1.00000
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