TlV2FeO6
Alexandria ALEXAlex-ID: agm004976643 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_425_spg15
TlV4O8 V2Fe2O7 Tl4V2O7 V2FeO4
2023-01-15 07:50:20.185602
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004976643).
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 agm004976643
data_agm004976643
_cell_length_a 6.05252
_cell_length_b 8.02709
_cell_length_c 8.02709
_cell_angle_alpha 89.87384
_cell_angle_beta 75.49334
_cell_angle_gamma 75.49334
_cell_volume 364.75541
_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
Tl1 Tl 0.25000 0.87035 0.12965 1.00000
Tl2 Tl 0.75000 0.12965 0.87035 1.00000
V1 V 0.31444 0.80628 0.62703 1.00000
V2 V 0.18556 0.37297 0.19372 1.00000
V3 V 0.68556 0.19372 0.37297 1.00000
V4 V 0.81444 0.62703 0.80628 1.00000
Fe1 Fe 0.25000 0.26355 0.73645 1.00000
Fe2 Fe 0.75000 0.73645 0.26355 1.00000
O1 O 0.21809 0.02182 0.69721 1.00000
O2 O 0.28191 0.30279 0.97818 1.00000
O3 O 0.78191 0.97818 0.30279 1.00000
O4 O 0.71809 0.69721 0.02182 1.00000
O5 O 0.42161 0.76899 0.40303 1.00000
O6 O 0.07839 0.59697 0.23101 1.00000
O7 O 0.57839 0.23101 0.59697 1.00000
O8 O 0.92161 0.40303 0.76899 1.00000
O9 O 0.05985 0.71784 0.70616 1.00000
O10 O 0.44015 0.29384 0.28216 1.00000
O11 O 0.94015 0.28216 0.29384 1.00000
O12 O 0.55985 0.70616 0.71784 1.00000
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