TmSc2VO6
Alexandria ALEXAlex-ID: agm004952015 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_266_spg146
TmVO3 Sc2O3
2022-07-31 04:26:38.651735
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004952015).
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 agm004952015
data_agm004952015
_cell_length_a 5.39866
_cell_length_b 5.39960
_cell_length_c 5.73886
_cell_angle_alpha 61.93477
_cell_angle_beta 61.95263
_cell_angle_gamma 60.00527
_cell_volume 121.65484
_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
Tm1 Tm 0.80558 0.80553 0.58341 1.00000
Sc1 Sc 0.52579 0.52576 0.42268 1.00000
Sc2 Sc 0.01848 0.01822 0.94488 1.00000
V1 V 0.31669 0.31666 0.05008 1.00000
O1 O 0.60685 0.22382 0.24669 1.00000
O2 O 0.22358 0.92260 0.24690 1.00000
O3 O 0.92252 0.60697 0.24687 1.00000
O4 O 0.39631 0.71105 0.75783 1.00000
O5 O 0.71099 0.13471 0.75792 1.00000
O6 O 0.13481 0.39628 0.75795 1.00000
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