ZnCrO2
Alexandria ALEXAlex-ID: agm005243594 · 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
ABC2_8738_spg2
ZnCr2O4 Zn
2023-05-07 09:18:38.509823
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243594).
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 agm005243594
data_agm005243594
_cell_length_a 3.00058
_cell_length_b 7.74893
_cell_length_c 8.50245
_cell_angle_alpha 78.56487
_cell_angle_beta 81.13041
_cell_angle_gamma 85.83016
_cell_volume 191.27006
_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
Zn1 Zn 0.75368 0.00317 0.76673 1.00000
Zn2 Zn 0.27303 0.97687 0.20446 1.00000
Zn3 Zn 0.26058 0.62561 0.93135 1.00000
Zn4 Zn 0.76179 0.35440 0.04070 1.00000
Cr1 Cr 0.11969 0.21076 0.41325 1.00000
Cr2 Cr 0.39615 0.35620 0.73858 1.00000
Cr3 Cr 0.62751 0.62372 0.23335 1.00000
Cr4 Cr 0.90427 0.76898 0.55856 1.00000
O1 O 0.47148 0.78462 0.39805 1.00000
O2 O 0.12544 0.46774 0.30566 1.00000
O3 O 0.89835 0.51215 0.66615 1.00000
O4 O 0.55242 0.19526 0.57382 1.00000
O5 O 0.71193 0.15238 0.23739 1.00000
O6 O 0.86683 0.19902 0.86524 1.00000
O7 O 0.31256 0.82745 0.73440 1.00000
O8 O 0.15670 0.78099 0.10668 1.00000
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