BaEr2O4
Alexandria ALEXAlex-ID: agm005258686 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_7_spg62
BaEr2O4
2023-05-11 22:28:27.135299
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005258686).
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 agm005258686
data_agm005258686
_cell_length_a 3.44727
_cell_length_b 10.44529
_cell_length_c 12.11371
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 436.18794
_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
Ba1 Ba 0.75000 0.75350 0.64935 1.00000
Ba2 Ba 0.75000 0.25350 0.85065 1.00000
Ba3 Ba 0.25000 0.24650 0.35065 1.00000
Ba4 Ba 0.25000 0.74650 0.14935 1.00000
Er1 Er 0.75000 0.92218 0.39149 1.00000
Er2 Er 0.75000 0.42218 0.10851 1.00000
Er3 Er 0.25000 0.07782 0.60851 1.00000
Er4 Er 0.25000 0.57782 0.89149 1.00000
Er5 Er 0.75000 0.42723 0.61072 1.00000
Er6 Er 0.75000 0.92723 0.88928 1.00000
Er7 Er 0.25000 0.57277 0.38928 1.00000
Er8 Er 0.25000 0.07277 0.11072 1.00000
O1 O 0.75000 0.70913 0.34379 1.00000
O2 O 0.75000 0.20913 0.15621 1.00000
O3 O 0.25000 0.29087 0.65621 1.00000
O4 O 0.25000 0.79087 0.84379 1.00000
O5 O 0.75000 0.61378 0.01790 1.00000
O6 O 0.75000 0.11378 0.48210 1.00000
O7 O 0.25000 0.38622 0.98210 1.00000
O8 O 0.25000 0.88622 0.51790 1.00000
O9 O 0.75000 0.51947 0.78270 1.00000
O10 O 0.75000 0.01947 0.71730 1.00000
O11 O 0.25000 0.48053 0.21730 1.00000
O12 O 0.25000 0.98053 0.28270 1.00000
O13 O 0.75000 0.93033 0.07372 1.00000
O14 O 0.75000 0.43033 0.42628 1.00000
O15 O 0.25000 0.06967 0.92628 1.00000
O16 O 0.25000 0.56967 0.57372 1.00000
