TiAl(WO4)2

Alexandria ALEX

Alex-ID: agm005229369 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

TiAl(WO4)2

Alex-ID

agm005229369

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

261.24

Å³

晶胞参数 a

5.5811

晶胞参数 b

5.0768

晶胞参数 c

10.4722

α 角

61.69

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

TiAl(WO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0939

eV/atom

形成能

-2.6271

eV/atom

校正后总能量

-217.4747

原始总能量

-188.8341

电子结构

间接带隙

0.2644

直接带隙

0.2644

费米能级态密度

0.0175

总磁矩

6.0000

μB

其他信息

原型 ID

ABC2D8_36_spg13

分解产物

WO3 TiO2 Al2O3 WO2

计算时间

2023-05-10 02:11:20.726920

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: agm005229369).

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

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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 agm005229369
data_agm005229369
_cell_length_a     5.58105
_cell_length_b     5.07685
_cell_length_c     10.47220
_cell_angle_alpha  61.69369
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.24035
_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 0.63657 0.50000 0.25000 1.00000
  Ti2 Ti 0.36343 0.50000 0.75000 1.00000
  Al1 Al 0.34416 0.00000 0.25000 1.00000
  Al2 Al 0.65584 0.00000 0.75000 1.00000
  W1 W 0.84472 0.24302 0.00169 1.00000
  W2 W 0.84472 0.75698 0.49831 1.00000
  W3 W 0.15528 0.75698 0.99831 1.00000
  W4 W 0.15528 0.24302 0.50169 1.00000
  O1 O 0.61301 0.72457 0.36357 1.00000
  O2 O 0.61301 0.27543 0.13643 1.00000
  O3 O 0.38699 0.27543 0.63643 1.00000
  O4 O 0.38699 0.72457 0.86357 1.00000
  O5 O 0.12605 0.22163 0.87811 1.00000
  O6 O 0.12605 0.77837 0.62189 1.00000
  O7 O 0.87395 0.77837 0.12189 1.00000
  O8 O 0.87395 0.22163 0.37811 1.00000
  O9 O 0.37605 0.21029 0.35751 1.00000
  O10 O 0.37605 0.78971 0.14249 1.00000
  O11 O 0.62395 0.78971 0.64249 1.00000
  O12 O 0.62395 0.21029 0.85751 1.00000
  O13 O 0.12493 0.70657 0.38436 1.00000
  O14 O 0.87507 0.29343 0.61564 1.00000
  O15 O 0.12493 0.29343 0.11564 1.00000
  O16 O 0.87507 0.70657 0.88436 1.00000

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