TaTiZnC
Alexandria ALEXAlex-ID: agm005196809 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_347_spg1
Ta2Ti2C3 Ti3Zn3C TiZn3 Ta2C
2022-07-10 10:19:31.259100
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005196809).
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 agm005196809
data_agm005196809
_cell_length_a 3.09520
_cell_length_b 3.09447
_cell_length_c 7.10751
_cell_angle_alpha 90.00109
_cell_angle_beta 102.58563
_cell_angle_gamma 119.99097
_cell_volume 57.06402
_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
Ta1 Ta 0.08484 0.94037 0.04044 1.00000
Ti1 Ti 0.52191 0.15890 0.69647 1.00000
Zn1 Zn 0.97163 0.38384 0.37010 1.00000
C1 C 0.29952 0.54770 0.86265 1.00000
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