NaCa2Al2As2O11F4
Alexandria ALEXAlex-ID: agm006229265 · 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
AB2C2D2E4F11_0_spg11
Ca(AsO3)2 Ca(OF)2 NaAlAsO4F CaF2 Al2O3
2024-10-30 20:02:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006229265).
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 agm006229265
data_agm006229265
_cell_length_a 10.92202
_cell_length_b 5.60332
_cell_length_c 9.77001
_cell_angle_alpha 74.36878
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 575.80705
_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 0.75000 0.51278 0.81876 1.00000
Na2 Na 0.25000 0.48722 0.18124 1.00000
Ca1 Ca 0.91497 0.09934 0.64346 1.00000
Ca2 Ca 0.41497 0.90066 0.35654 1.00000
Ca3 Ca 0.08503 0.90066 0.35654 1.00000
Ca4 Ca 0.58503 0.09934 0.64346 1.00000
Al1 Al 0.90759 0.49166 0.24365 1.00000
Al2 Al 0.40759 0.50834 0.75635 1.00000
Al3 Al 0.09241 0.50834 0.75635 1.00000
Al4 Al 0.59241 0.49166 0.24365 1.00000
As1 As 0.75000 0.88777 0.00769 1.00000
As2 As 0.25000 0.11223 0.99231 1.00000
As3 As 0.75000 0.67331 0.46389 1.00000
As4 As 0.25000 0.32669 0.53611 1.00000
O1 O 0.75000 0.36347 0.27952 1.00000
O2 O 0.25000 0.63653 0.72048 1.00000
O3 O 0.07455 0.78232 0.84435 1.00000
O4 O 0.57455 0.21768 0.15565 1.00000
O5 O 0.92545 0.21768 0.15565 1.00000
O6 O 0.42545 0.78232 0.84435 1.00000
O7 O 0.75000 0.95779 0.82582 1.00000
O8 O 0.25000 0.04221 0.17418 1.00000
O9 O 0.87818 0.71814 0.06747 1.00000
O10 O 0.37818 0.28186 0.93253 1.00000
O11 O 0.12182 0.28186 0.93253 1.00000
O12 O 0.62182 0.71814 0.06747 1.00000
O13 O 0.75000 0.37136 0.56540 1.00000
O14 O 0.25000 0.62864 0.43460 1.00000
O15 O 0.75000 0.86162 0.57343 1.00000
O16 O 0.25000 0.13838 0.42657 1.00000
O17 O 0.11978 0.28798 0.64187 1.00000
O18 O 0.61978 0.71202 0.35813 1.00000
O19 O 0.88022 0.71202 0.35813 1.00000
O20 O 0.38022 0.28798 0.64187 1.00000
O21 O 0.75000 0.18425 0.04263 1.00000
O22 O 0.25000 0.81575 0.95737 1.00000
F1 F 0.93582 0.40224 0.77352 1.00000
F2 F 0.43582 0.59776 0.22648 1.00000
F3 F 0.06418 0.59776 0.22648 1.00000
F4 F 0.56418 0.40224 0.77352 1.00000
F5 F 0.03372 0.77072 0.60174 1.00000
F6 F 0.53372 0.22928 0.39826 1.00000
F7 F 0.96628 0.22928 0.39826 1.00000
F8 F 0.46628 0.77072 0.60174 1.00000
