Li3TiF6
Alexandria ALEXAlex-ID: agm005259508 · 空间群: C2/c (#15)
基础信息
化学式
Li3TiF6
Alex-ID
agm005259508
元素数
3
位点数
60
空间群
C2/c (#15)
晶系
monoclinic
体积
664.33
ų
晶胞参数 a
8.5586
Å
晶胞参数 b
8.5586
Å
晶胞参数 c
10.2834
Å
α 角
84.09
°
β 角
84.09
°
γ 角
62.68
°
组成
元素组成（原子分数）
组成信息
化学式
Li3TiF6
Li
18.00 · 30.0%
Ti
6.00 · 10.0%
F
36.00 · 60.0%
能量与稳定性
凸包上方能量
0.0113
eV/atom
形成能
-3.3717
eV/atom
校正后总能量
-335.2572
eV
原始总能量
-335.2572
eV
电子结构
间接带隙
0.1867
eV
直接带隙
0.1868
eV
费米能级态密度
21.3351
总磁矩
6.0001
μB
其他信息
原型 ID
AB3C6_71_spg15
分解产物
TiF3 LiF
计算时间
2023-01-01 22:41:51.729681
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259508).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005259508
data_agm005259508
_cell_length_a 8.55863
_cell_length_b 8.55863
_cell_length_c 10.28335
_cell_angle_alpha 84.08600
_cell_angle_beta 84.08600
_cell_angle_gamma 62.67709
_cell_volume 664.33105
_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
Li1 Li 0.70523 0.01474 0.78223 1.00000
Li2 Li 0.98526 0.29477 0.71777 1.00000
Li3 Li 0.29477 0.98526 0.21777 1.00000
Li4 Li 0.01474 0.70523 0.28223 1.00000
Li5 Li 0.05917 0.34507 0.07202 1.00000
Li6 Li 0.65493 0.94083 0.42798 1.00000
Li7 Li 0.32897 0.63389 0.02493 1.00000
Li8 Li 0.36611 0.67103 0.47507 1.00000
Li9 Li 0.67103 0.36611 0.97507 1.00000
Li10 Li 0.63389 0.32897 0.52493 1.00000
Li11 Li 0.86701 0.47284 0.45151 1.00000
Li12 Li 0.52716 0.13299 0.04849 1.00000
Li13 Li 0.13299 0.52716 0.54849 1.00000
Li14 Li 0.47284 0.86701 0.95151 1.00000
Li15 Li 0.19669 0.80331 0.75000 1.00000
Li16 Li 0.80331 0.19669 0.25000 1.00000
Li17 Li 0.94083 0.65493 0.92798 1.00000
Li18 Li 0.34507 0.05917 0.57202 1.00000
Ti1 Ti 0.66427 0.65844 0.20773 1.00000
Ti2 Ti 0.34156 0.33573 0.29227 1.00000
Ti3 Ti 0.33573 0.34156 0.79227 1.00000
Ti4 Ti 0.65844 0.66427 0.70773 1.00000
Ti5 Ti 0.00000 0.00000 0.50000 1.00000
Ti6 Ti 0.00000 0.00000 0.00000 1.00000
F1 F 0.24331 0.55860 0.18933 1.00000
F2 F 0.90371 0.24806 0.55966 1.00000
F3 F 0.24806 0.90371 0.05966 1.00000
F4 F 0.09629 0.75194 0.44034 1.00000
F5 F 0.58919 0.56992 0.56397 1.00000
F6 F 0.43008 0.41081 0.93603 1.00000
F7 F 0.41081 0.43008 0.43603 1.00000
F8 F 0.56992 0.58919 0.06397 1.00000
F9 F 0.75194 0.09629 0.94034 1.00000
F10 F 0.07498 0.07007 0.33185 1.00000
F11 F 0.07007 0.07498 0.83185 1.00000
F12 F 0.92502 0.92993 0.66815 1.00000
F13 F 0.44140 0.75669 0.31067 1.00000
F14 F 0.22297 0.27191 0.65584 1.00000
F15 F 0.27191 0.22297 0.15584 1.00000
F16 F 0.77703 0.72809 0.34416 1.00000
F17 F 0.90440 0.24249 0.07101 1.00000
F18 F 0.75751 0.09560 0.42899 1.00000
F19 F 0.09560 0.75751 0.92899 1.00000
F20 F 0.24249 0.90440 0.57101 1.00000
F21 F 0.58525 0.89269 0.60669 1.00000
F22 F 0.10731 0.41475 0.89331 1.00000
F23 F 0.41475 0.10731 0.39331 1.00000
F24 F 0.89269 0.58525 0.10669 1.00000
F25 F 0.75669 0.44140 0.81067 1.00000
F26 F 0.55860 0.24331 0.68933 1.00000
F27 F 0.10161 0.43634 0.38688 1.00000
F28 F 0.72809 0.77703 0.84416 1.00000
F29 F 0.89839 0.56366 0.61312 1.00000
F30 F 0.43634 0.10161 0.88688 1.00000
F31 F 0.24578 0.57393 0.68782 1.00000
F32 F 0.42607 0.75422 0.81218 1.00000
F33 F 0.75422 0.42607 0.31218 1.00000
F34 F 0.57393 0.24578 0.18782 1.00000
F35 F 0.92993 0.92502 0.16815 1.00000
F36 F 0.56366 0.89839 0.11312 1.00000
