Nd3ScTl2
Alexandria ALEXAlex-ID: agm005751007 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_386_spg107
NdScTl Nd5Tl3 Nd
2023-09-03 05:01:17.763219
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751007).
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 agm005751007
data_agm005751007
_cell_length_a 9.07250
_cell_length_b 9.07250
_cell_length_c 9.07250
_cell_angle_alpha 150.39483
_cell_angle_beta 149.77859
_cell_angle_gamma 42.81625
_cell_volume 185.21723
_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 0.50000 0.50000 0.00000 1.00000
Nd2 Nd 0.32446 0.82446 0.50000 1.00000
Nd3 Nd 0.67554 0.17554 0.50000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.86644 0.36644 0.50000 1.00000
Tl2 Tl 0.13356 0.63356 0.50000 1.00000
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