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TiCrF6

Alexandria ALEX

Alex-ID: agm070086414 · 空间群: C2/c (#15)

基础信息

化学式
TiCrF6
Alex-ID
agm070086414
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
221.75
ų
晶胞参数 a
5.1671
Å
晶胞参数 b
5.1671
Å
晶胞参数 c
9.6399
Å
α 角
87.85
°
β 角
87.85
°
γ 角
120.22
°

组成

元素组成(原子分数)
组成信息
化学式
TiCrF6
Ti
2.00 · 12.5%
Cr
2.00 · 12.5%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0210
eV/atom
形成能
-3.4154
eV/atom
校正后总能量
-106.7290
eV
原始总能量
-102.7030
eV

电子结构

间接带隙
1.2145
eV
直接带隙
1.2165
eV
费米能级态密度
-0.0048
总磁矩
8.0000
μB

其他信息

原型 ID

ABC6_216_spg163

分解产物

TiCrF6

计算时间

2024-09-13 14:50:47.183319

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: agm070086414).

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 agm070086414
data_agm070086414
_cell_length_a     5.16705
_cell_length_b     5.16705
_cell_length_c     9.63987
_cell_angle_alpha  87.84802
_cell_angle_beta   87.84802
_cell_angle_gamma  120.22348
_cell_volume       221.75266
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.32433 0.67567 0.75000 1.00000
  Cr2 Cr 0.67567 0.32433 0.25000 1.00000
  F1 F 0.69948 0.97484 0.89051 1.00000
  F2 F 0.30052 0.02516 0.10949 1.00000
  F3 F 0.29112 0.33164 0.87975 1.00000
  F4 F 0.02516 0.30052 0.60949 1.00000
  F5 F 0.70888 0.66836 0.12025 1.00000
  F6 F 0.97484 0.69948 0.39051 1.00000
  F7 F 0.04269 0.72645 0.88572 1.00000
  F8 F 0.66836 0.70888 0.62025 1.00000
  F9 F 0.95731 0.27355 0.11428 1.00000
  F10 F 0.33164 0.29112 0.37975 1.00000
  F11 F 0.27355 0.95731 0.61428 1.00000
  F12 F 0.72645 0.04269 0.38572 1.00000
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