导航

HEAS Data Platform · 材料科学计算数据库

K5Ti2F12

Alexandria ALEX

Alex-ID: agm005669406 · 空间群: P1 (#1)

基础信息

化学式
K5Ti2F12
Alex-ID
agm005669406
元素数
3
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
353.50
ų
晶胞参数 a
6.0600
Å
晶胞参数 b
7.8541
Å
晶胞参数 c
8.7004
Å
α 角
86.49
°
β 角
89.65
°
γ 角
58.83
°

组成

元素组成(原子分数)
组成信息
化学式
K5Ti2F12
K
5.00 · 26.3%
Ti
2.00 · 10.5%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0009
eV/atom
形成能
-3.4427
eV/atom
校正后总能量
-103.7593
eV
原始总能量
-103.7593
eV

电子结构

间接带隙
0.0171
eV
直接带隙
0.0181
eV
费米能级态密度
6.5398
总磁矩
1.0272
μB

其他信息

原型 ID

A2B5C12_354_spg1

分解产物

K2TiF6 K3TiF6

计算时间

2023-06-28 04:14:09.666442

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: agm005669406).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005669406
data_agm005669406
_cell_length_a     6.05998
_cell_length_b     7.85412
_cell_length_c     8.70041
_cell_angle_alpha  86.49067
_cell_angle_beta   89.64868
_cell_angle_gamma  58.82982
_cell_volume       353.49767
_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 0.82048 0.31567 0.20316 1.00000
  K2 K 0.49033 0.18729 0.50226 1.00000
  K3 K 0.48677 0.90244 0.02221 1.00000
  K4 K 0.59388 0.68810 0.49668 1.00000
  K5 K 0.13341 0.70393 0.76794 1.00000
  Ti1 Ti 0.04263 0.77798 0.26534 1.00000
  Ti2 Ti 0.95471 0.24654 0.73748 1.00000
  F1 F 0.71614 0.02646 0.21253 1.00000
  F2 F 0.85793 0.28194 0.51831 1.00000
  F3 F 0.16283 0.74150 0.05940 1.00000
  F4 F 0.78992 0.09691 0.76967 1.00000
  F5 F 0.86178 0.63395 0.23247 1.00000
  F6 F 0.63521 0.49705 0.77115 1.00000
  F7 F 0.35722 0.53207 0.33666 1.00000
  F8 F 0.21401 0.92982 0.28913 1.00000
  F9 F 0.11128 0.40162 0.68469 1.00000
  F10 F 0.92590 0.81369 0.47655 1.00000
  F11 F 0.05914 0.22653 0.94912 1.00000
  F12 F 0.28641 0.99650 0.70523 1.00000
获取直接链接