Ba2YErO5
Alexandria ALEXAlex-ID: agm005150174 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_220_spg36
BaEr2O4 BaY2O4 BaO
2023-01-17 20:02:55.321987
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005150174).
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 agm005150174
data_agm005150174
_cell_length_a 3.68950
_cell_length_b 7.41693
_cell_length_c 12.35445
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.40188
_cell_volume 327.45276
_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 0.84867 0.69735 0.79451 1.00000
Ba2 Ba 0.08976 0.17952 0.67362 1.00000
Ba3 Ba 0.15133 0.30265 0.29451 1.00000
Ba4 Ba 0.91024 0.82048 0.17362 1.00000
Y1 Y 0.77644 0.55288 0.52296 1.00000
Y2 Y 0.22356 0.44712 0.02296 1.00000
Er1 Er 0.53161 0.06322 0.95153 1.00000
Er2 Er 0.46839 0.93678 0.45153 1.00000
O1 O 0.37885 0.75769 0.99995 1.00000
O2 O 0.69054 0.38107 0.91303 1.00000
O3 O 0.49163 0.98326 0.78529 1.00000
O4 O 0.27042 0.54085 0.64810 1.00000
O5 O 0.93927 0.87854 0.53500 1.00000
O6 O 0.62115 0.24231 0.49995 1.00000
O7 O 0.30946 0.61893 0.41303 1.00000
O8 O 0.50837 0.01674 0.28529 1.00000
O9 O 0.72958 0.45915 0.14810 1.00000
O10 O 0.06073 0.12146 0.03500 1.00000
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