Tb2Zn2As3
Alexandria ALEXAlex-ID: agm011452276 · 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
A2B2C3_7_spg12
Tb(ZnAs)3 Zn TbAs
2024-04-24 19:45:36.460224
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011452276).
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 agm011452276
data_agm011452276
_cell_length_a 7.66124
_cell_length_b 7.66124
_cell_length_c 12.06027
_cell_angle_alpha 57.71132
_cell_angle_beta 57.71132
_cell_angle_gamma 30.53841
_cell_volume 299.50441
_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
Tb1 Tb 0.73846 0.73846 0.65578 1.00000
Tb2 Tb 0.26154 0.26154 0.34422 1.00000
Tb3 Tb 0.59462 0.59462 0.04744 1.00000
Tb4 Tb 0.40538 0.40538 0.95256 1.00000
Zn1 Zn 0.95172 0.95172 0.30967 1.00000
Zn2 Zn 0.04828 0.04828 0.69033 1.00000
Zn3 Zn 0.60106 0.60106 0.32299 1.00000
Zn4 Zn 0.39894 0.39894 0.67701 1.00000
As1 As 0.89736 0.89736 0.14618 1.00000
As2 As 0.10264 0.10264 0.85382 1.00000
As3 As 0.83206 0.83206 0.82871 1.00000
As4 As 0.16794 0.16794 0.17129 1.00000
As5 As 0.60684 0.60684 0.53808 1.00000
As6 As 0.39316 0.39316 0.46192 1.00000
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