TiCu(O2F3)2

Alexandria ALEX

Alex-ID: agm005285107 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

TiCu(O2F3)2

Alex-ID

agm005285107

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

310.40

Å³

晶胞参数 a

8.1186

晶胞参数 b

4.9576

晶胞参数 c

7.8603

α 角

78.86

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

TiCu(O2F3)2

2.00 · 8.3%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.6560

eV/atom

形成能

-1.4723

eV/atom

校正后总能量

-116.1562

原始总能量

-110.5379

电子结构

间接带隙

0.3966

直接带隙

0.3966

费米能级态密度

-0.1477

总磁矩

14.0232

μB

其他信息

原型 ID

ABC4D6_68_spg14

分解产物

Cu(OF)2 O2F CuO5 TiF4

计算时间

2023-05-10 01:02:10.798270

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: agm005285107).

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 agm005285107
data_agm005285107
_cell_length_a     8.11865
_cell_length_b     4.95762
_cell_length_c     7.86028
_cell_angle_alpha  78.85629
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.40473
_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 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  O1 O 0.55821 0.31636 0.57346 1.00000
  O2 O 0.05821 0.68364 0.92654 1.00000
  O3 O 0.44179 0.68364 0.42654 1.00000
  O4 O 0.94179 0.31636 0.07346 1.00000
  O5 O 0.29290 0.04138 0.58232 1.00000
  O6 O 0.79290 0.95862 0.91768 1.00000
  O7 O 0.70710 0.95862 0.41768 1.00000
  O8 O 0.20710 0.04138 0.08232 1.00000
  F1 F 0.00100 0.24164 0.70646 1.00000
  F2 F 0.50100 0.75836 0.79354 1.00000
  F3 F 0.99900 0.75836 0.29354 1.00000
  F4 F 0.49900 0.24164 0.20646 1.00000
  F5 F 0.70250 0.36217 0.92432 1.00000
  F6 F 0.20250 0.63783 0.57568 1.00000
  F7 F 0.29750 0.63783 0.07568 1.00000
  F8 F 0.79750 0.36217 0.42432 1.00000
  F9 F 0.37320 0.26096 0.88891 1.00000
  F10 F 0.87320 0.73904 0.61109 1.00000
  F11 F 0.62680 0.73904 0.11109 1.00000
  F12 F 0.12680 0.26096 0.38891 1.00000

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