导航

HEAS Data Platform · 材料科学计算数据库

K3Ti7FeCl20

Alexandria ALEX

Alex-ID: agm021005863 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
K3Ti7FeCl20
Alex-ID
agm021005863
元素数
4
位点数
62
空间群
R-3c (#167)
晶系
trigonal
体积
1,579.11
ų
晶胞参数 a
13.4159
Å
晶胞参数 b
13.4159
Å
晶胞参数 c
13.4159
Å
α 角
56.74
°
β 角
56.74
°
γ 角
56.74
°

组成

元素组成（原子分数）
组成信息
化学式
K3Ti7FeCl20
K
6.00 · 9.7%
Ti
14.00 · 22.6%
Fe
2.00 · 3.2%
Cl
40.00 · 64.5%

能量与稳定性

凸包上方能量
0.0179
eV/atom
形成能
-1.9768
eV/atom
校正后总能量
-306.7853
eV
原始总能量
-306.7853
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
23.3258
总磁矩
2.3979
μB

其他信息

原型 ID

AB3C7D20_0_spg167

分解产物

TiCl3 K4Ti6FeCl18 TiCl2 TiFe

计算时间

2025-01-08 05:12:30

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: agm021005863).

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 agm021005863
data_agm021005863
_cell_length_a     13.41588
_cell_length_b     13.41588
_cell_length_c     13.41588
_cell_angle_alpha  56.74473
_cell_angle_beta   56.74473
_cell_angle_gamma  56.74473
_cell_volume       1579.11107
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  K4 K 0.00000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.00000 0.00000 1.00000
  K6 K 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.82649 0.93719 0.11754 1.00000
  Ti2 Ti 0.93719 0.11754 0.82649 1.00000
  Ti3 Ti 0.11754 0.82649 0.93719 1.00000
  Ti4 Ti 0.32649 0.61754 0.43719 1.00000
  Ti5 Ti 0.61754 0.43719 0.32649 1.00000
  Ti6 Ti 0.43719 0.32649 0.61754 1.00000
  Ti7 Ti 0.17351 0.06281 0.88246 1.00000
  Ti8 Ti 0.06281 0.88246 0.17351 1.00000
  Ti9 Ti 0.88246 0.17351 0.06281 1.00000
  Ti10 Ti 0.67351 0.38246 0.56281 1.00000
  Ti11 Ti 0.38246 0.56281 0.67351 1.00000
  Ti12 Ti 0.56281 0.67351 0.38246 1.00000
  Ti13 Ti 0.75000 0.75000 0.75000 1.00000
  Ti14 Ti 0.25000 0.25000 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.94072 0.75062 0.05855 1.00000
  Cl2 Cl 0.75062 0.05855 0.94072 1.00000
  Cl3 Cl 0.05855 0.94072 0.75062 1.00000
  Cl4 Cl 0.44072 0.55855 0.25062 1.00000
  Cl5 Cl 0.55855 0.25062 0.44072 1.00000
  Cl6 Cl 0.25062 0.44072 0.55855 1.00000
  Cl7 Cl 0.05928 0.24938 0.94145 1.00000
  Cl8 Cl 0.24938 0.94145 0.05928 1.00000
  Cl9 Cl 0.94145 0.05928 0.24938 1.00000
  Cl10 Cl 0.55928 0.44145 0.74938 1.00000
  Cl11 Cl 0.44145 0.74938 0.55928 1.00000
  Cl12 Cl 0.74938 0.55928 0.44145 1.00000
  Cl13 Cl 0.19185 0.69104 0.11745 1.00000
  Cl14 Cl 0.69104 0.11745 0.19185 1.00000
  Cl15 Cl 0.11745 0.19185 0.69104 1.00000
  Cl16 Cl 0.69185 0.61745 0.19104 1.00000
  Cl17 Cl 0.61745 0.19104 0.69185 1.00000
  Cl18 Cl 0.19104 0.69185 0.61745 1.00000
  Cl19 Cl 0.80815 0.30896 0.88255 1.00000
  Cl20 Cl 0.30896 0.88255 0.80815 1.00000
  Cl21 Cl 0.88255 0.80815 0.30896 1.00000
  Cl22 Cl 0.30815 0.38255 0.80896 1.00000
  Cl23 Cl 0.38255 0.80896 0.30815 1.00000
  Cl24 Cl 0.80896 0.30815 0.38255 1.00000
  Cl25 Cl 0.37580 0.12420 0.75000 1.00000
  Cl26 Cl 0.12420 0.75000 0.37580 1.00000
  Cl27 Cl 0.75000 0.37580 0.12420 1.00000
  Cl28 Cl 0.87580 0.25000 0.62420 1.00000
  Cl29 Cl 0.25000 0.62420 0.87580 1.00000
  Cl30 Cl 0.62420 0.87580 0.25000 1.00000
  Cl31 Cl 0.92874 0.57126 0.75000 1.00000
  Cl32 Cl 0.57126 0.75000 0.92874 1.00000
  Cl33 Cl 0.75000 0.92874 0.57126 1.00000
  Cl34 Cl 0.42874 0.25000 0.07126 1.00000
  Cl35 Cl 0.25000 0.07126 0.42874 1.00000
  Cl36 Cl 0.07126 0.42874 0.25000 1.00000
  Cl37 Cl 0.82023 0.82023 0.82023 1.00000
  Cl38 Cl 0.32023 0.32023 0.32023 1.00000
  Cl39 Cl 0.17977 0.17977 0.17977 1.00000
  Cl40 Cl 0.67977 0.67977 0.67977 1.00000
获取直接链接