K11ScTa2Ge4As2(O12F)2
Alexandria ALEXAlex-ID: agm010222913 · 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
AB2C2D2E4F11G24_1_spg2
K2Ge2O5 K2TaO3F K4As2O7 KSc(GeO3)2
2025-03-17 19:35:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010222913).
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 agm010222913
data_agm010222913
_cell_length_a 5.85665
_cell_length_b 7.67240
_cell_length_c 17.26946
_cell_angle_alpha 95.71648
_cell_angle_beta 95.10311
_cell_angle_gamma 89.96520
_cell_volume 769.04820
_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 0.26770 0.67712 0.07329 1.00000
K2 K 0.73230 0.32288 0.92671 1.00000
K3 K 0.32119 0.96096 0.27741 1.00000
K4 K 0.67881 0.03904 0.72259 1.00000
K5 K 0.76876 0.98382 0.08521 1.00000
K6 K 0.23124 0.01618 0.91479 1.00000
K7 K 0.00000 0.50000 0.50000 1.00000
K8 K 0.79014 0.42736 0.16550 1.00000
K9 K 0.20986 0.57264 0.83450 1.00000
K10 K 0.49653 0.25483 0.49900 1.00000
K11 K 0.50347 0.74517 0.50100 1.00000
Sc1 Sc 0.00000 0.00000 0.50000 1.00000
Ta1 Ta 0.32526 0.45838 0.29659 1.00000
Ta2 Ta 0.67474 0.54162 0.70341 1.00000
Ge1 Ge 0.16481 0.25115 0.67901 1.00000
Ge2 Ge 0.83519 0.74885 0.32099 1.00000
Ge3 Ge 0.83638 0.17929 0.32520 1.00000
Ge4 Ge 0.16362 0.82071 0.67480 1.00000
As1 As 0.27260 0.23010 0.09453 1.00000
As2 As 0.72740 0.76990 0.90547 1.00000
O1 O 0.06873 0.27367 0.28350 1.00000
O2 O 0.93127 0.72633 0.71650 1.00000
O3 O 0.86322 0.18480 0.42587 1.00000
O4 O 0.13678 0.81520 0.57413 1.00000
O5 O 0.29744 0.40869 0.16644 1.00000
O6 O 0.70256 0.59131 0.83356 1.00000
O7 O 0.18005 0.04401 0.72366 1.00000
O8 O 0.81995 0.95599 0.27634 1.00000
O9 O 0.33984 0.48522 0.40132 1.00000
O10 O 0.66016 0.51478 0.59868 1.00000
O11 O 0.57563 0.27434 0.28829 1.00000
O12 O 0.42437 0.72566 0.71171 1.00000
O13 O 0.57139 0.64122 0.28054 1.00000
O14 O 0.42861 0.35878 0.71946 1.00000
O15 O 0.49165 0.25554 0.03649 1.00000
O16 O 0.50835 0.74446 0.96351 1.00000
O17 O 0.28578 0.02574 0.12678 1.00000
O18 O 0.71422 0.97426 0.87322 1.00000
O19 O 0.01564 0.25564 0.04082 1.00000
O20 O 0.98436 0.74436 0.95918 1.00000
O21 O 0.07118 0.64110 0.27676 1.00000
O22 O 0.92882 0.35890 0.72324 1.00000
O23 O 0.13935 0.21735 0.57808 1.00000
O24 O 0.86065 0.78265 0.42192 1.00000
F1 F 0.27437 0.98499 0.43415 1.00000
F2 F 0.72563 0.01501 0.56585 1.00000
