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Ti4(OF3)3

Alexandria ALEX

Alex-ID: agm008316705 · 空间群: C2 (#5)

基础信息

化学式
Ti4(OF3)3
Alex-ID
agm008316705
元素数
3
位点数
16
空间群
C2 (#5)
晶系
monoclinic
体积
233.94
ų
晶胞参数 a
5.4958
Å
晶胞参数 b
5.4958
Å
晶胞参数 c
9.4921
Å
α 角
73.09
°
β 角
73.09
°
γ 角
60.03
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4(OF3)3
Ti
4.00 · 25.0%
O
3.00 · 18.8%
F
9.00 · 56.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.7045
eV/atom
校正后总能量
-118.5112
eV
原始总能量
-116.4043
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
4.8671
总磁矩
0.9755
μB

其他信息

原型 ID

A3B4C9_114_spg5

分解产物

Ti4(OF3)3

计算时间

2024-04-23 08:05:25.049699

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: agm008316705).

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 agm008316705
data_agm008316705
_cell_length_a     5.49581
_cell_length_b     5.49581
_cell_length_c     9.49206
_cell_angle_alpha  73.09311
_cell_angle_beta   73.09311
_cell_angle_gamma  60.03059
_cell_volume       233.93669
_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 0.24844 0.53060 0.37855 1.00000
  Ti2 Ti 0.46940 0.75156 0.62145 1.00000
  Ti3 Ti 0.78250 0.98160 0.86474 1.00000
  Ti4 Ti 0.01840 0.21750 0.13526 1.00000
  O1 O 0.37063 0.62937 0.50000 1.00000
  O2 O 0.13216 0.87414 0.24539 1.00000
  O3 O 0.12586 0.86784 0.75461 1.00000
  F1 F 0.63385 0.37048 0.74898 1.00000
  F2 F 0.62952 0.36615 0.25102 1.00000
  F3 F 0.12635 0.37127 0.25030 1.00000
  F4 F 0.87163 0.62765 0.49935 1.00000
  F5 F 0.85938 0.63460 0.00664 1.00000
  F6 F 0.62873 0.87365 0.74970 1.00000
  F7 F 0.86539 0.13461 0.00000 1.00000
  F8 F 0.36540 0.14062 0.99336 1.00000
  F9 F 0.37235 0.12837 0.50065 1.00000
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