Th2TaTiN5
Alexandria ALEXAlex-ID: agm005149964 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_216_spg36
ThTaN2 ThTaN3 Th3N4 TiN
2023-01-16 23:54:03.245313
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149964).
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 agm005149964
data_agm005149964
_cell_length_a 3.39899
_cell_length_b 6.95525
_cell_length_c 10.38369
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.14323
_cell_volume 238.03775
_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
Th1 Th 0.85761 0.71522 0.79382 1.00000
Th2 Th 0.10987 0.21973 0.68705 1.00000
Th3 Th 0.14239 0.28478 0.29382 1.00000
Th4 Th 0.89013 0.78027 0.18705 1.00000
Ta1 Ta 0.78810 0.57620 0.50735 1.00000
Ta2 Ta 0.21190 0.42380 0.00735 1.00000
Ti1 Ti 0.52928 0.05856 0.96571 1.00000
Ti2 Ti 0.47072 0.94144 0.46571 1.00000
N1 N 0.36860 0.73721 0.00131 1.00000
N2 N 0.68367 0.36735 0.87960 1.00000
N3 N 0.49454 0.98908 0.78376 1.00000
N4 N 0.28208 0.56415 0.64795 1.00000
N5 N 0.94648 0.89296 0.55742 1.00000
N6 N 0.63140 0.26279 0.50131 1.00000
N7 N 0.31633 0.63265 0.37960 1.00000
N8 N 0.50546 0.01092 0.28376 1.00000
N9 N 0.71792 0.43585 0.14795 1.00000
N10 N 0.05352 0.10704 0.05742 1.00000
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