DyZr3(TaC3)2
Alexandria ALEXAlex-ID: agm044189534 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_1_spg12
Zr3TaC4 Dy2Ta3C4 Zr5Ta3C8 Dy4C5
2024-11-01 15:38:05.551057
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044189534).
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 agm044189534
data_agm044189534
_cell_length_a 5.74004
_cell_length_b 5.74004
_cell_length_c 5.71954
_cell_angle_alpha 80.36441
_cell_angle_beta 80.36441
_cell_angle_gamma 119.98162
_cell_volume 153.81786
_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
Dy1 Dy 0.00000 0.00000 0.50000 1.00000
Zr1 Zr 0.83469 0.16531 0.00000 1.00000
Zr2 Zr 0.16531 0.83469 0.00000 1.00000
Zr3 Zr 0.50000 0.50000 0.00000 1.00000
Ta1 Ta 0.66728 0.33272 0.50000 1.00000
Ta2 Ta 0.33272 0.66728 0.50000 1.00000
C1 C 0.56967 0.91820 0.74379 1.00000
C2 C 0.73171 0.73171 0.25728 1.00000
C3 C 0.43033 0.08180 0.25621 1.00000
C4 C 0.91820 0.56967 0.74379 1.00000
C5 C 0.26829 0.26829 0.74272 1.00000
C6 C 0.08180 0.43033 0.25621 1.00000
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