NaCa2GeO4F
Alexandria ALEXAlex-ID: agm005254533 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E4_65_spg1
NaF Ca2GeO4
2024-10-07 18:08:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254533).
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 agm005254533
data_agm005254533
_cell_length_a 5.55056
_cell_length_b 7.35322
_cell_length_c 12.76920
_cell_angle_alpha 89.97561
_cell_angle_beta 90.20447
_cell_angle_gamma 90.06142
_cell_volume 521.16446
_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
Na1 Na 0.23091 0.23711 0.41998 1.00000
Na2 Na 0.23184 0.00058 0.66386 1.00000
Na3 Na 0.73557 0.50215 0.82788 1.00000
Na4 Na 0.77208 0.00017 0.33980 1.00000
Ca1 Ca 0.22963 0.50908 0.67044 1.00000
Ca2 Ca 0.27020 0.01605 0.17948 1.00000
Ca3 Ca 0.26851 0.49560 0.17295 1.00000
Ca4 Ca 0.27344 0.74615 0.90550 1.00000
Ca5 Ca 0.72693 0.25082 0.08756 1.00000
Ca6 Ca 0.73099 0.98930 0.82292 1.00000
Ca7 Ca 0.77335 0.47696 0.33622 1.00000
Ca8 Ca 0.77263 0.75519 0.59091 1.00000
Ge1 Ge 0.20767 0.24649 0.91649 1.00000
Ge2 Ge 0.29108 0.74480 0.41581 1.00000
Ge3 Ge 0.70582 0.25518 0.58359 1.00000
Ge4 Ge 0.78964 0.75672 0.08212 1.00000
O1 O 0.11776 0.75612 0.08126 1.00000
O2 O 0.17974 0.74254 0.54606 1.00000
O3 O 0.20971 0.94296 0.34637 1.00000
O4 O 0.18210 0.55330 0.34330 1.00000
O5 O 0.32096 0.04896 0.85504 1.00000
O6 O 0.29117 0.44755 0.85029 1.00000
O7 O 0.31305 0.25699 0.04925 1.00000
O8 O 0.38549 0.26577 0.58830 1.00000
O9 O 0.61458 0.72624 0.42371 1.00000
O10 O 0.68751 0.75373 0.95086 1.00000
O11 O 0.69297 0.55721 0.15007 1.00000
O12 O 0.68676 0.95332 0.14826 1.00000
O13 O 0.79885 0.05408 0.65097 1.00000
O14 O 0.82095 0.45265 0.64862 1.00000
O15 O 0.80061 0.24903 0.45174 1.00000
O16 O 0.88490 0.23050 0.92216 1.00000
F1 F 0.00183 0.25928 0.22272 1.00000
F2 F 0.49904 0.74740 0.73627 1.00000
F3 F 0.50096 0.26337 0.25290 1.00000
F4 F 0.00081 0.75665 0.76632 1.00000
