Pm4TlTe2
Alexandria ALEXAlex-ID: agm003454162 · 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_1125_spg15
Pm4TlTe3 Pm2Tl Pm
2022-02-20 01:38:14.228081
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003454162).
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 agm003454162
data_agm003454162
_cell_length_a 8.49598
_cell_length_b 8.49624
_cell_length_c 8.49062
_cell_angle_alpha 108.92495
_cell_angle_beta 108.93207
_cell_angle_gamma 110.59380
_cell_volume 471.48311
_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
Pm1 Pm 0.93974 0.25032 0.31016 1.00000
Pm2 Pm 0.31024 0.49966 0.18978 1.00000
Pm3 Pm 0.94018 0.62960 0.68988 1.00000
Pm4 Pm 0.74964 0.06027 0.68984 1.00000
Pm5 Pm 0.37037 0.05980 0.31009 1.00000
Pm6 Pm 0.30986 0.12043 0.81017 1.00000
Pm7 Pm 0.50028 0.68974 0.81018 1.00000
Pm8 Pm 0.87962 0.69010 0.18989 1.00000
Tl1 Tl 0.25006 0.75003 0.50002 1.00000
Tl2 Tl 0.00005 0.00008 0.99998 1.00000
Te1 Te 0.62497 0.37501 0.74998 1.00000
Te2 Te 0.62503 0.87499 0.25002 1.00000
Te3 Te 0.62500 0.37499 0.25003 1.00000
Te4 Te 0.12496 0.37497 0.74997 1.00000
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