Pr2Er(TeO)2
Alexandria ALEXAlex-ID: agm004540482 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_1_spg139
PrTe Er2TeO2 Pr2TeO2
2022-06-22 23:45:24.358788
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004540482).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004540482
data_agm004540482
_cell_length_a 4.37892
_cell_length_b 4.37892
_cell_length_c 8.96827
_cell_angle_alpha 104.13066
_cell_angle_beta 104.13066
_cell_angle_gamma 90.00000
_cell_volume 161.39117
_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
Pr1 Pr 0.39125 0.39125 0.78249 1.00000
Pr2 Pr 0.60876 0.60875 0.21751 1.00000
Er1 Er 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.18159 0.18159 0.36318 1.00000
Te2 Te 0.81841 0.81841 0.63682 1.00000
O1 O 0.00000 0.50000 0.00000 1.00000
O2 O 0.50000 0.00000 0.00000 1.00000
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