BaSc2O4
Alexandria ALEXAlex-ID: agm003248917 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_40_spg15
BaSc2O4
2021-12-20 08:39:17.748734
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003248917).
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 agm003248917
data_agm003248917
_cell_length_a 5.76498
_cell_length_b 5.76498
_cell_length_c 20.73846
_cell_angle_alpha 89.94023
_cell_angle_beta 89.94023
_cell_angle_gamma 61.28012
_cell_volume 604.45167
_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 0.94232 0.72649 0.13750 1.00000
Ba2 Ba 0.27351 0.05768 0.36250 1.00000
Ba3 Ba 0.05768 0.27351 0.86250 1.00000
Ba4 Ba 0.72649 0.94232 0.63750 1.00000
Ba5 Ba 0.60736 0.39264 0.25000 1.00000
Ba6 Ba 0.39264 0.60736 0.75000 1.00000
Sc1 Sc 0.95810 0.71611 0.44740 1.00000
Sc2 Sc 0.28389 0.04190 0.05260 1.00000
Sc3 Sc 0.04190 0.28389 0.55260 1.00000
Sc4 Sc 0.71611 0.95810 0.94740 1.00000
Sc5 Sc 0.61688 0.38709 0.07059 1.00000
Sc6 Sc 0.61291 0.38312 0.42941 1.00000
Sc7 Sc 0.38312 0.61291 0.92941 1.00000
Sc8 Sc 0.38709 0.61688 0.57059 1.00000
Sc9 Sc 0.93951 0.72291 0.30497 1.00000
Sc10 Sc 0.27709 0.06049 0.19503 1.00000
Sc11 Sc 0.06049 0.27709 0.69503 1.00000
Sc12 Sc 0.72291 0.93951 0.80497 1.00000
O1 O 0.81722 0.52212 0.37527 1.00000
O2 O 0.47788 0.18278 0.12473 1.00000
O3 O 0.18278 0.47788 0.62473 1.00000
O4 O 0.52212 0.81722 0.87527 1.00000
O5 O 0.07424 0.92576 0.25000 1.00000
O6 O 0.92576 0.07424 0.75000 1.00000
O7 O 0.00000 0.00000 0.50000 1.00000
O8 O 0.00000 0.00000 0.00000 1.00000
O9 O 0.12962 0.39668 0.24860 1.00000
O10 O 0.60332 0.87038 0.25140 1.00000
O11 O 0.87038 0.60332 0.75140 1.00000
O12 O 0.39668 0.12962 0.74860 1.00000
O13 O 0.27033 0.59405 0.37636 1.00000
O14 O 0.40595 0.72967 0.12364 1.00000
O15 O 0.72967 0.40595 0.62364 1.00000
O16 O 0.59405 0.27033 0.87636 1.00000
O17 O 0.29274 0.40232 0.49672 1.00000
O18 O 0.59768 0.70726 0.00328 1.00000
O19 O 0.25027 0.96424 0.61897 1.00000
O20 O 0.03576 0.74973 0.88103 1.00000
O21 O 0.74973 0.03576 0.38103 1.00000
O22 O 0.96424 0.25027 0.11897 1.00000
O23 O 0.40232 0.29274 0.99672 1.00000
O24 O 0.70726 0.59768 0.50328 1.00000
