YTi2CdO6F

Alexandria ALEX

Alex-ID: agm005287604 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

YTi2CdO6F

Alex-ID

agm005287604

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

267.84

Å³

晶胞参数 a

7.2215

晶胞参数 b

7.2215

晶胞参数 c

7.2215

α 角

121.57

β 角

117.44

γ 角

90.90

组成

元素组成（原子分数）

组成信息

化学式

YTi2CdO6F

2.00 · 9.1%

4.00 · 18.2%

2.00 · 9.1%

12.00 · 54.5%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.1455

eV/atom

形成能

-3.1915

eV/atom

校正后总能量

-178.9049

原始总能量

-170.4774

电子结构

间接带隙

1.4740

直接带隙

1.5769

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E6_8_spg74

分解产物

Y2Ti2O7 TiCdO3 Y3O2F5 TiO2

计算时间

2023-05-09 04:17:18.122970

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: agm005287604).

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 agm005287604
data_agm005287604
_cell_length_a     7.22155
_cell_length_b     7.22155
_cell_length_c     7.22155
_cell_angle_alpha  121.56843
_cell_angle_beta   117.43524
_cell_angle_gamma  90.90174
_cell_volume       267.84426
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  O1 O 0.67616 0.82871 0.26358 1.00000
  O2 O 0.08293 0.83293 0.25000 1.00000
  O3 O 0.67616 0.41259 0.84745 1.00000
  O4 O 0.06513 0.82871 0.65255 1.00000
  O5 O 0.06513 0.41259 0.23642 1.00000
  O6 O 0.65926 0.40926 0.25000 1.00000
  O7 O 0.93487 0.58741 0.76358 1.00000
  O8 O 0.34074 0.59074 0.75000 1.00000
  O9 O 0.93487 0.17129 0.34745 1.00000
  O10 O 0.32384 0.58741 0.15255 1.00000
  O11 O 0.91707 0.16707 0.75000 1.00000
  O12 O 0.32384 0.17129 0.73642 1.00000
  F1 F 0.63779 0.88779 0.75000 1.00000
  F2 F 0.36221 0.11221 0.25000 1.00000

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