Na3Dy2HoO6
Alexandria ALEXAlex-ID: agm044304035 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_125_spg2
NaDyO2 NaHoO2
2024-11-08 12:59:56.513592
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044304035).
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 agm044304035
data_agm044304035
_cell_length_a 7.64821
_cell_length_b 7.64821
_cell_length_c 6.84028
_cell_angle_alpha 77.13853
_cell_angle_beta 77.13853
_cell_angle_gamma 25.85190
_cell_volume 169.86120
_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 0.50000 0.50000 0.00000 1.00000
Na2 Na 0.83371 0.83371 0.33330 1.00000
Na3 Na 0.16629 0.16629 0.66670 1.00000
Dy1 Dy 0.83349 0.83349 0.83280 1.00000
Dy2 Dy 0.16651 0.16651 0.16720 1.00000
Ho1 Ho 0.50000 0.50000 0.50000 1.00000
O1 O 0.34261 0.34261 0.60419 1.00000
O2 O 0.67521 0.67521 0.93832 1.00000
O3 O 0.65739 0.65739 0.39581 1.00000
O4 O 0.00840 0.00840 0.27320 1.00000
O5 O 0.99160 0.99160 0.72680 1.00000
O6 O 0.32479 0.32479 0.06168 1.00000
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