YTaTiBi2O9

Alexandria ALEX

Alex-ID: agm010945848 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

YTaTiBi2O9

Alex-ID

agm010945848

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

376.23

Å³

晶胞参数 a

5.4893

晶胞参数 b

5.3961

晶胞参数 c

12.9750

α 角

78.21

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

YTaTiBi2O9

2.00 · 7.1%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.9529

eV/atom

校正后总能量

-239.8745

原始总能量

-227.2333

电子结构

间接带隙

2.8719

直接带隙

2.8719

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E9_11_spg4

分解产物

YTaTiBi2O9

计算时间

2024-09-25 00:39:36.226281

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: agm010945848).

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 agm010945848
data_agm010945848
_cell_length_a     5.48934
_cell_length_b     5.39608
_cell_length_c     12.97501
_cell_angle_alpha  78.21381
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.22853
_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 0.02340 0.25983 0.00052 1.00000
  Y2 Y 0.52341 0.74017 0.99948 1.00000
  Ta1 Ta 0.97597 0.67851 0.16508 1.00000
  Ta2 Ta 0.47597 0.32149 0.83492 1.00000
  Ti1 Ti 0.98044 0.83719 0.83206 1.00000
  Ti2 Ti 0.48044 0.16281 0.16794 1.00000
  Bi1 Bi 0.06235 0.47328 0.60241 1.00000
  Bi2 Bi 0.06534 0.07469 0.39683 1.00000
  Bi3 Bi 0.56235 0.52672 0.39759 1.00000
  Bi4 Bi 0.56534 0.92531 0.60317 1.00000
  O1 O 0.79280 0.23990 0.50052 1.00000
  O2 O 0.79326 0.74128 0.49966 1.00000
  O3 O 0.29280 0.76010 0.49948 1.00000
  O4 O 0.29326 0.25872 0.50034 1.00000
  O5 O 0.93064 0.84743 0.00176 1.00000
  O6 O 0.43064 0.15257 0.99824 1.00000
  O7 O 0.65427 0.01812 0.82894 1.00000
  O8 O 0.65141 0.85499 0.17157 1.00000
  O9 O 0.15427 0.98188 0.17106 1.00000
  O10 O 0.15141 0.14501 0.82843 1.00000
  O11 O 0.74602 0.51238 0.88481 1.00000
  O12 O 0.74636 0.40267 0.11598 1.00000
  O13 O 0.24602 0.48762 0.11519 1.00000
  O14 O 0.24636 0.59733 0.88402 1.00000
  O15 O 0.97224 0.82164 0.69546 1.00000
  O16 O 0.97469 0.51925 0.30896 1.00000
  O17 O 0.47224 0.17836 0.30454 1.00000
  O18 O 0.47469 0.48075 0.69104 1.00000

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