KCa4Tl3F12
Alexandria ALEXAlex-ID: agm080979449 · 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
AB3C4D12_382_spg59
KCaF3 CaF2 TlF
2025-03-01 02:24:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080979449).
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 agm080979449
data_agm080979449
_cell_length_a 8.93614
_cell_length_b 8.95892
_cell_length_c 8.96370
_cell_angle_alpha 90.00000
_cell_angle_beta 90.33955
_cell_angle_gamma 90.00000
_cell_volume 717.60457
_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 0.23334 0.25000 0.26269 1.00000
K2 K 0.76666 0.75000 0.73731 1.00000
Ca1 Ca 0.50000 0.50000 0.50000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
Ca3 Ca 0.50000 0.00000 0.00000 1.00000
Ca4 Ca 0.00000 0.50000 0.00000 1.00000
Ca5 Ca 0.00000 0.00000 0.00000 1.00000
Ca6 Ca 0.50000 0.50000 0.00000 1.00000
Ca7 Ca 0.50000 0.00000 0.50000 1.00000
Ca8 Ca 0.00000 0.50000 0.50000 1.00000
Tl1 Tl 0.24111 0.25000 0.76334 1.00000
Tl2 Tl 0.25751 0.75000 0.73766 1.00000
Tl3 Tl 0.75889 0.75000 0.23666 1.00000
Tl4 Tl 0.26215 0.75000 0.24102 1.00000
Tl5 Tl 0.74249 0.25000 0.26234 1.00000
Tl6 Tl 0.73785 0.25000 0.75898 1.00000
F1 F 0.75017 0.02631 0.53681 1.00000
F2 F 0.75017 0.47369 0.53681 1.00000
F3 F 0.74954 0.54003 0.96382 1.00000
F4 F 0.74954 0.95997 0.96382 1.00000
F5 F 0.03025 0.52976 0.75043 1.00000
F6 F 0.46620 0.46816 0.75002 1.00000
F7 F 0.46620 0.03184 0.75002 1.00000
F8 F 0.03025 0.97024 0.75043 1.00000
F9 F 0.45713 0.75000 0.97749 1.00000
F10 F 0.52512 0.75000 0.54155 1.00000
F11 F 0.96228 0.75000 0.48461 1.00000
F12 F 0.03015 0.75000 0.03162 1.00000
F13 F 0.54287 0.25000 0.02251 1.00000
F14 F 0.96985 0.25000 0.96838 1.00000
F15 F 0.03772 0.25000 0.51539 1.00000
F16 F 0.47488 0.25000 0.45845 1.00000
F17 F 0.96975 0.47024 0.24957 1.00000
F18 F 0.96975 0.02976 0.24957 1.00000
F19 F 0.53380 0.96816 0.24998 1.00000
F20 F 0.53380 0.53184 0.24998 1.00000
F21 F 0.24983 0.97369 0.46319 1.00000
F22 F 0.25046 0.04003 0.03618 1.00000
F23 F 0.25046 0.45997 0.03618 1.00000
F24 F 0.24983 0.52631 0.46319 1.00000
