TmScAl2O6
Alexandria ALEXAlex-ID: agm062625748 · 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_417_spg15
Sc3AlO6 Tm3Al5O12
2024-11-08 12:44:59.680847
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm062625748).
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 agm062625748
data_agm062625748
_cell_length_a 6.71986
_cell_length_b 6.71986
_cell_length_c 5.42727
_cell_angle_alpha 80.75124
_cell_angle_beta 80.75124
_cell_angle_gamma 83.77841
_cell_volume 237.88718
_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 0.80818 0.19182 0.75000 1.00000
Tm2 Tm 0.19182 0.80818 0.25000 1.00000
Sc1 Sc 0.40492 0.59508 0.75000 1.00000
Sc2 Sc 0.59508 0.40492 0.25000 1.00000
Al1 Al 0.11160 0.30115 0.21466 1.00000
Al2 Al 0.69885 0.88840 0.28534 1.00000
Al3 Al 0.88840 0.69885 0.78534 1.00000
Al4 Al 0.30115 0.11160 0.71466 1.00000
O1 O 0.37340 0.87056 0.86982 1.00000
O2 O 0.12944 0.62660 0.63018 1.00000
O3 O 0.62660 0.12944 0.13018 1.00000
O4 O 0.87056 0.37340 0.36982 1.00000
O5 O 0.09304 0.19417 0.93835 1.00000
O6 O 0.80583 0.90696 0.56165 1.00000
O7 O 0.90696 0.80583 0.06165 1.00000
O8 O 0.19417 0.09304 0.43835 1.00000
O9 O 0.48740 0.28963 0.63201 1.00000
O10 O 0.71037 0.51260 0.86799 1.00000
O11 O 0.51260 0.71037 0.36799 1.00000
O12 O 0.28963 0.48740 0.13201 1.00000
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