Y3ZnC
Alexandria ALEXAlex-ID: agm005805191 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_6984_spg63
YZn Y2C
2023-07-03 04:13:56.619646
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805191).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005805191
data_agm005805191
_cell_length_a 6.99020
_cell_length_b 6.77744
_cell_length_c 9.66575
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 457.92083
_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
Y1 Y 0.78018 0.21579 0.04151 1.00000
Y2 Y 0.71982 0.71579 0.54151 1.00000
Y3 Y 0.71982 0.71579 0.95849 1.00000
Y4 Y 0.21982 0.78421 0.54151 1.00000
Y5 Y 0.21982 0.78421 0.95849 1.00000
Y6 Y 0.28018 0.28421 0.45849 1.00000
Y7 Y 0.28018 0.28421 0.04151 1.00000
Y8 Y 0.78018 0.21579 0.45849 1.00000
Y9 Y 0.51401 0.08649 0.75000 1.00000
Y10 Y 0.98599 0.58649 0.25000 1.00000
Y11 Y 0.48599 0.91351 0.25000 1.00000
Y12 Y 0.01401 0.41351 0.75000 1.00000
Zn1 Zn 0.45841 0.51634 0.75000 1.00000
Zn2 Zn 0.04159 0.01634 0.25000 1.00000
Zn3 Zn 0.54159 0.48366 0.25000 1.00000
Zn4 Zn 0.95841 0.98366 0.75000 1.00000
C1 C 0.00000 0.50000 0.00000 1.00000
C2 C 0.50000 0.00000 0.50000 1.00000
C3 C 0.50000 0.00000 0.00000 1.00000
C4 C 0.00000 0.50000 0.50000 1.00000
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