Ca3TbV4O12
Alexandria ALEXAlex-ID: agm010780902 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_7_spg6
TbVO3 CaVO3
2024-05-04 16:22:58.066265
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010780902).
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 agm010780902
data_agm010780902
_cell_length_a 5.38903
_cell_length_b 5.56868
_cell_length_c 7.59268
_cell_angle_alpha 89.95611
_cell_angle_beta 90.19960
_cell_angle_gamma 90.21994
_cell_volume 227.85160
_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
Ca1 Ca 0.48474 0.44754 0.25045 1.00000
Ca2 Ca 0.01072 0.95303 0.25064 1.00000
Ca3 Ca 0.51419 0.55133 0.74687 1.00000
Tb1 Tb 0.98774 0.06058 0.74879 1.00000
V1 V 0.00277 0.50271 0.49614 1.00000
V2 V 0.49882 0.99991 0.00080 1.00000
V3 V 0.00242 0.50397 0.99962 1.00000
V4 V 0.50009 0.99863 0.49805 1.00000
O1 O 0.71117 0.28679 0.55293 1.00000
O2 O 0.79902 0.80047 0.95075 1.00000
O3 O 0.28019 0.69474 0.04232 1.00000
O4 O 0.19949 0.20093 0.46161 1.00000
O5 O 0.29953 0.70083 0.45569 1.00000
O6 O 0.19983 0.20245 0.03818 1.00000
O7 O 0.72304 0.30143 0.95352 1.00000
O8 O 0.80182 0.79979 0.55007 1.00000
O9 O 0.57985 0.02269 0.25812 1.00000
O10 O 0.91233 0.52279 0.25843 1.00000
O11 O 0.40596 0.97537 0.74347 1.00000
O12 O 0.08629 0.47400 0.74355 1.00000
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