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CsTiF6

Alexandria ALEX

Alex-ID: agm002149017 · 空间群: R-3 (#148)

基础信息

化学式
CsTiF6
Alex-ID
agm002149017
元素数
3
位点数
8
空间群
R-3 (#148)
晶系
trigonal
体积
151.15
ų
晶胞参数 a
5.3645
Å
晶胞参数 b
5.3638
Å
晶胞参数 c
5.3663
Å
α 角
96.52
°
β 角
96.53
°
γ 角
96.56
°

组成

元素组成(原子分数)
组成信息
化学式
CsTiF6
Cs
1.00 · 12.5%
F
6.00 · 75.0%
Ti
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0622
eV/atom
形成能
-3.1770
eV/atom
校正后总能量
-42.6907
eV
原始总能量
-42.6907
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
12.2527
总磁矩
1.0000
μB

其他信息

原型 ID

ABC6_0_spg166

分解产物

CsTiF5 CsTi8F33 CsF5

计算时间

2018-05-29 08:50:33

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: agm002149017).

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 agm002149017
data_agm002149017
_cell_length_a     5.36451
_cell_length_b     5.36380
_cell_length_c     5.36630
_cell_angle_alpha  96.52315
_cell_angle_beta   96.52594
_cell_angle_gamma  96.55617
_cell_volume       151.14854
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  F1 F 0.41707 0.72560 0.76496 1.00000
  F2 F 0.72572 0.76515 0.41710 1.00000
  F3 F 0.23501 0.58295 0.27443 1.00000
  F4 F 0.27428 0.23485 0.58290 1.00000
  F5 F 0.58293 0.27440 0.23504 1.00000
  F6 F 0.76499 0.41705 0.72557 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
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