NaCa3TmTi5O15
Alexandria ALEXAlex-ID: agm010679586 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D5E15_1_spg121
Na2Ti2O5 Tm2Ti2O7 CaTiO3
2024-12-08 07:23:24.494107
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010679586).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm010679586
data_agm010679586
_cell_length_a 19.95329
_cell_length_b 19.95329
_cell_length_c 19.95329
_cell_angle_alpha 164.47799
_cell_angle_beta 164.47799
_cell_angle_gamma 22.01964
_cell_volume 568.81235
_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
Na1 Na 0.70051 0.70051 0.00000 1.00000
Na2 Na 0.29949 0.29949 0.00000 1.00000
Ca1 Ca 0.40016 0.40016 0.00000 1.00000
Ca2 Ca 0.00000 0.00000 0.00000 1.00000
Ca3 Ca 0.89925 0.89925 0.00000 1.00000
Ca4 Ca 0.59984 0.59984 0.00000 1.00000
Ca5 Ca 0.50000 0.50000 0.00000 1.00000
Ca6 Ca 0.10075 0.10075 0.00000 1.00000
Tm1 Tm 0.19957 0.19957 0.00000 1.00000
Tm2 Tm 0.80043 0.80043 0.00000 1.00000
Ti1 Ti 0.75000 0.25000 0.50000 1.00000
Ti2 Ti 0.25000 0.75000 0.50000 1.00000
Ti3 Ti 0.94979 0.44979 0.50000 1.00000
Ti4 Ti 0.84926 0.34926 0.50000 1.00000
Ti5 Ti 0.55021 0.05021 0.50000 1.00000
Ti6 Ti 0.44979 0.94979 0.50000 1.00000
Ti7 Ti 0.34926 0.84926 0.50000 1.00000
Ti8 Ti 0.15074 0.65074 0.50000 1.00000
Ti9 Ti 0.05021 0.55021 0.50000 1.00000
Ti10 Ti 0.65074 0.15074 0.50000 1.00000
O1 O 0.70031 0.20031 0.50000 1.00000
O2 O 0.06326 0.06326 0.63517 1.00000
O3 O 0.57190 0.93674 0.00000 1.00000
O4 O 0.29969 0.79969 0.50000 1.00000
O5 O 0.20031 0.70031 0.50000 1.00000
O6 O 0.66485 0.66485 0.63583 1.00000
O7 O 0.93674 0.57190 0.00000 1.00000
O8 O 0.15700 0.54571 0.00000 1.00000
O9 O 0.42810 0.42810 0.36483 1.00000
O10 O 0.89957 0.39957 0.50000 1.00000
O11 O 0.79969 0.29969 0.50000 1.00000
O12 O 0.25982 0.25982 0.62003 1.00000
O13 O 0.54571 0.15700 0.00000 1.00000
O14 O 0.76016 0.13939 0.00000 1.00000
O15 O 0.02902 0.02902 0.36417 1.00000
O16 O 0.50000 0.00000 0.50000 1.00000
O17 O 0.39957 0.89957 0.50000 1.00000
O18 O 0.86061 0.86061 0.62076 1.00000
O19 O 0.13939 0.76016 0.00000 1.00000
O20 O 0.36021 0.74018 0.00000 1.00000
O21 O 0.63979 0.63979 0.37997 1.00000
O22 O 0.10043 0.60043 0.50000 1.00000
O23 O 0.00000 0.50000 0.50000 1.00000
O24 O 0.45429 0.45429 0.61129 1.00000
O25 O 0.74018 0.36021 0.00000 1.00000
O26 O 0.97098 0.33515 0.00000 1.00000
O27 O 0.23984 0.23984 0.37924 1.00000
O28 O 0.60043 0.10043 0.50000 1.00000
O29 O 0.33515 0.97098 0.00000 1.00000
O30 O 0.84300 0.84300 0.38871 1.00000
