KBaVS4
Alexandria ALEXAlex-ID: agm019242551 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_32_spg62
KBaVS4
2025-02-28 21:00:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019242551).
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 agm019242551
data_agm019242551
_cell_length_a 6.79550
_cell_length_b 9.28101
_cell_length_c 12.35245
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 779.05746
_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
K1 K 0.75000 0.36133 0.08673 1.00000
K2 K 0.25000 0.13867 0.58673 1.00000
K3 K 0.75000 0.86133 0.41327 1.00000
K4 K 0.25000 0.63867 0.91327 1.00000
Ba1 Ba 0.75000 0.02408 0.82977 1.00000
Ba2 Ba 0.25000 0.47592 0.32977 1.00000
Ba3 Ba 0.75000 0.52408 0.67023 1.00000
Ba4 Ba 0.25000 0.97592 0.17023 1.00000
V1 V 0.75000 0.26493 0.42237 1.00000
V2 V 0.25000 0.23507 0.92237 1.00000
V3 V 0.75000 0.76493 0.07763 1.00000
V4 V 0.25000 0.73507 0.57763 1.00000
S1 S 0.75000 0.19904 0.59053 1.00000
S2 S 0.25000 0.30096 0.09053 1.00000
S3 S 0.75000 0.69904 0.90947 1.00000
S4 S 0.25000 0.80096 0.40947 1.00000
S5 S 0.75000 0.99795 0.09197 1.00000
S6 S 0.25000 0.50205 0.59197 1.00000
S7 S 0.75000 0.49795 0.40803 1.00000
S8 S 0.25000 0.00205 0.90803 1.00000
S9 S 0.49610 0.17684 0.34424 1.00000
S10 S 0.50390 0.32316 0.84424 1.00000
S11 S 0.00390 0.67684 0.15576 1.00000
S12 S 0.99610 0.82316 0.65576 1.00000
S13 S 0.50390 0.82316 0.65576 1.00000
S14 S 0.49610 0.67684 0.15576 1.00000
S15 S 0.99610 0.32316 0.84424 1.00000
S16 S 0.00390 0.17684 0.34424 1.00000
