Tm4Np4Ti3
Alexandria ALEXAlex-ID: agm010036330 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_73_spg71
Tm Np Ti
2024-04-06 15:04:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010036330).
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 agm010036330
data_agm010036330
_cell_length_a 3.50558
_cell_length_b 5.59996
_cell_length_c 13.31586
_cell_angle_alpha 99.61500
_cell_angle_beta 98.66265
_cell_angle_gamma 86.08888
_cell_volume 254.54386
_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
Tm1 Tm 0.62293 0.24312 0.19204 1.00000
Tm2 Tm 0.31059 0.05045 0.61031 1.00000
Tm3 Tm 0.68941 0.94955 0.38969 1.00000
Tm4 Tm 0.37707 0.75688 0.80796 1.00000
Np1 Np 0.76732 0.62770 0.03963 1.00000
Np2 Np 0.23268 0.37230 0.96037 1.00000
Np3 Np 0.78328 0.51894 0.56268 1.00000
Np4 Np 0.21672 0.48106 0.43732 1.00000
Ti1 Ti 0.14739 0.73410 0.20522 1.00000
Ti2 Ti 0.85261 0.26590 0.79478 1.00000
Ti3 Ti 0.00000 0.00000 0.00000 1.00000
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