Ca2Pr2B4O11
Alexandria ALEXAlex-ID: agm009185294 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C4D11_10_spg2
PrBO3 Ca2B2O5
2024-07-20 08:35:01.568130
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009185294).
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 agm009185294
data_agm009185294
_cell_length_a 5.18609
_cell_length_b 6.42976
_cell_length_c 7.64824
_cell_angle_alpha 97.75863
_cell_angle_beta 90.92669
_cell_angle_gamma 105.81869
_cell_volume 242.75278
_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
Ca1 Ca 0.23471 0.77489 0.10913 1.00000
Ca2 Ca 0.76529 0.22511 0.89087 1.00000
Pr1 Pr 0.21408 0.77954 0.61703 1.00000
Pr2 Pr 0.78592 0.22046 0.38297 1.00000
B1 B 0.75249 0.76404 0.36603 1.00000
B2 B 0.34034 0.33632 0.09546 1.00000
B3 B 0.65966 0.66368 0.90454 1.00000
B4 B 0.24751 0.23596 0.63397 1.00000
O1 O 0.79770 0.59327 0.43922 1.00000
O2 O 0.91061 0.64802 0.86772 1.00000
O3 O 0.49026 0.18259 0.63295 1.00000
O4 O 0.50974 0.81741 0.36705 1.00000
O5 O 0.50000 0.50000 0.00000 1.00000
O6 O 0.54085 0.82109 0.86811 1.00000
O7 O 0.20230 0.40673 0.56078 1.00000
O8 O 0.96918 0.90943 0.30366 1.00000
O9 O 0.08939 0.35198 0.13228 1.00000
O10 O 0.03082 0.09057 0.69634 1.00000
O11 O 0.45915 0.17891 0.13189 1.00000
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