TiH2N2OF4

Alexandria ALEX

Alex-ID: agm005228478 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

TiH2N2OF4

Alex-ID

agm005228478

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

590.14

Å³

晶胞参数 a

6.1525

晶胞参数 b

8.1190

晶胞参数 c

12.3650

α 角

88.81

β 角

72.90

γ 角

90.61

组成

元素组成（原子分数）

组成信息

化学式

TiH2N2OF4

4.00 · 10.0%

8.00 · 20.0%

4.00 · 10.0%

16.00 · 40.0%

能量与稳定性

凸包上方能量

0.5863

eV/atom

形成能

-1.6923

eV/atom

校正后总能量

-231.3729

原始总能量

-228.5638

电子结构

间接带隙

0.0589

直接带隙

0.0607

费米能级态密度

12.3086

总磁矩

12.0000

μB

其他信息

原型 ID

ABC2D2E4_47_spg2

分解产物

TiH8(OF2)3 Ti(NF2)2 TiNO2 N2

计算时间

2024-10-19 09:17:56

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: agm005228478).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005228478
data_agm005228478
_cell_length_a     6.15249
_cell_length_b     8.11904
_cell_length_c     12.36503
_cell_angle_alpha  88.81480
_cell_angle_beta   72.89832
_cell_angle_gamma  90.60657
_cell_volume       590.13595
_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 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.50000 1.00000
  Ti4 Ti 0.50000 0.50000 0.50000 1.00000
  H1 H 0.30428 0.31461 0.28531 1.00000
  H2 H 0.56910 0.86816 0.74286 1.00000
  H3 H 0.69572 0.68539 0.71469 1.00000
  H4 H 0.43090 0.13184 0.25714 1.00000
  H5 H 0.48728 0.28372 0.15684 1.00000
  H6 H 0.51272 0.71628 0.84316 1.00000
  H7 H 0.23101 0.18581 0.19431 1.00000
  H8 H 0.76899 0.81419 0.80569 1.00000
  N1 N 0.36209 0.22889 0.22317 1.00000
  N2 N 0.63791 0.77111 0.77683 1.00000
  N3 N 0.87664 0.25483 0.42077 1.00000
  N4 N 0.12336 0.74517 0.57923 1.00000
  N5 N 0.27803 0.25714 0.83577 1.00000
  N6 N 0.72197 0.74286 0.16423 1.00000
  N7 N 0.81477 0.24088 0.73068 1.00000
  N8 N 0.18523 0.75912 0.26932 1.00000
  O1 O 0.11806 0.25310 0.92304 1.00000
  O2 O 0.88194 0.74690 0.07696 1.00000
  O3 O 0.67327 0.25150 0.47271 1.00000
  O4 O 0.32673 0.74850 0.52729 1.00000
  F1 F 0.33017 0.44086 0.40552 1.00000
  F2 F 0.77445 0.90523 0.48087 1.00000
  F3 F 0.66983 0.55914 0.59448 1.00000
  F4 F 0.22555 0.09477 0.51913 1.00000
  F5 F 0.70979 0.41705 0.06483 1.00000
  F6 F 0.29662 0.93739 0.95575 1.00000
  F7 F 0.29021 0.58295 0.93517 1.00000
  F8 F 0.70338 0.06261 0.04425 1.00000
  F9 F 0.92198 0.56243 0.87372 1.00000
  F10 F 0.03330 0.07122 0.13526 1.00000
  F11 F 0.07802 0.43757 0.12628 1.00000
  F12 F 0.96670 0.92878 0.86474 1.00000
  F13 F 0.45641 0.00033 0.65486 1.00000
  F14 F 0.72247 0.57998 0.37775 1.00000
  F15 F 0.54359 0.99967 0.34514 1.00000
  F16 F 0.27753 0.42002 0.62225 1.00000

获取直接链接