NdThF7
Alexandria ALEXAlex-ID: agm024123520 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7_8_spg4
ThF4 NdF3
2025-02-02 02:02:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024123520).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm024123520
data_agm024123520
_cell_length_a 6.50426
_cell_length_b 6.25306
_cell_length_c 8.82502
_cell_angle_alpha 90.00000
_cell_angle_beta 103.13924
_cell_angle_gamma 90.00000
_cell_volume 349.53079
_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 0.64886 0.29773 0.18552 1.00000
Nd2 Nd 0.35114 0.79773 0.81448 1.00000
Th1 Th 0.81670 0.29561 0.72621 1.00000
Th2 Th 0.18330 0.79561 0.27379 1.00000
F1 F 0.49568 0.05713 0.99480 1.00000
F2 F 0.50432 0.55713 0.00520 1.00000
F3 F 0.91604 0.56189 0.25638 1.00000
F4 F 0.08396 0.06189 0.74362 1.00000
F5 F 0.92660 0.04294 0.25474 1.00000
F6 F 0.07340 0.54294 0.74526 1.00000
F7 F 0.43263 0.04985 0.29145 1.00000
F8 F 0.56737 0.54985 0.70855 1.00000
F9 F 0.76849 0.29964 0.46760 1.00000
F10 F 0.23151 0.79964 0.53240 1.00000
F11 F 0.85950 0.30079 0.98499 1.00000
F12 F 0.14050 0.80079 0.01501 1.00000
F13 F 0.40844 0.51804 0.28953 1.00000
F14 F 0.59156 0.01804 0.71047 1.00000
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