Cs5La2Ge4O13F
Alexandria ALEXAlex-ID: agm010901351 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D5E13_0_spg11
Cs3La(GeO3)3 Cs3LaGe2O7 Cs3LaF6 LaOF
2024-11-17 13:22:18.181001
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010901351).
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 agm010901351
data_agm010901351
_cell_length_a 6.28510
_cell_length_b 7.86108
_cell_length_c 19.87095
_cell_angle_alpha 87.41046
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 980.77510
_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
Cs1 Cs 0.75000 0.47761 0.75144 1.00000
Cs2 Cs 0.25000 0.52239 0.24856 1.00000
Cs3 Cs 0.75000 0.85791 0.31061 1.00000
Cs4 Cs 0.25000 0.14209 0.68939 1.00000
Cs5 Cs 0.75000 0.20217 0.18671 1.00000
Cs6 Cs 0.25000 0.79783 0.81329 1.00000
Cs7 Cs 0.75000 0.19285 0.99776 1.00000
Cs8 Cs 0.25000 0.80715 0.00224 1.00000
Cs9 Cs 0.75000 0.76197 0.50950 1.00000
Cs10 Cs 0.25000 0.23803 0.49050 1.00000
La1 La 0.75000 0.66651 0.11147 1.00000
La2 La 0.25000 0.33349 0.88853 1.00000
La3 La 0.75000 0.38911 0.37449 1.00000
La4 La 0.25000 0.61089 0.62551 1.00000
Ge1 Ge 0.75000 0.65685 0.91839 1.00000
Ge2 Ge 0.25000 0.34315 0.08161 1.00000
Ge3 Ge 0.75000 0.03832 0.83035 1.00000
Ge4 Ge 0.25000 0.96168 0.16965 1.00000
Ge5 Ge 0.75000 0.92492 0.66958 1.00000
Ge6 Ge 0.25000 0.07508 0.33042 1.00000
Ge7 Ge 0.75000 0.30564 0.57690 1.00000
Ge8 Ge 0.25000 0.69436 0.42310 1.00000
O1 O 0.51598 0.53868 0.90535 1.00000
O2 O 0.01598 0.46132 0.09465 1.00000
O3 O 0.48402 0.46132 0.09465 1.00000
O4 O 0.98402 0.53868 0.90535 1.00000
O5 O 0.75000 0.76172 0.99517 1.00000
O6 O 0.25000 0.23828 0.00483 1.00000
O7 O 0.75000 0.81090 0.84513 1.00000
O8 O 0.25000 0.18910 0.15487 1.00000
O9 O 0.51406 0.12973 0.85838 1.00000
O10 O 0.01406 0.87027 0.14162 1.00000
O11 O 0.48594 0.87027 0.14162 1.00000
O12 O 0.98594 0.12973 0.85838 1.00000
O13 O 0.75000 0.06668 0.73890 1.00000
O14 O 0.25000 0.93332 0.26110 1.00000
O15 O 0.51603 0.80352 0.66665 1.00000
O16 O 0.01603 0.19648 0.33335 1.00000
O17 O 0.48397 0.19648 0.33335 1.00000
O18 O 0.98397 0.80352 0.66665 1.00000
O19 O 0.75000 0.07552 0.59769 1.00000
O20 O 0.25000 0.92448 0.40231 1.00000
O21 O 0.51723 0.39959 0.60857 1.00000
O22 O 0.01723 0.60041 0.39143 1.00000
O23 O 0.48277 0.60041 0.39143 1.00000
O24 O 0.98277 0.39959 0.60857 1.00000
O25 O 0.75000 0.31000 0.48746 1.00000
O26 O 0.25000 0.69000 0.51254 1.00000
F1 F 0.75000 0.53633 0.24316 1.00000
F2 F 0.25000 0.46367 0.75684 1.00000
