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Y6TaO12

Alexandria ALEX

Alex-ID: agm006089660 · 空间群: R-3 (#148)

基础信息

化学式
Y6TaO12
Alex-ID
agm006089660
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
264.12
ų
晶胞参数 a
6.5020
Å
晶胞参数 b
6.5020
Å
晶胞参数 c
6.5020
Å
α 角
98.76
°
β 角
98.76
°
γ 角
98.76
°

组成

元素组成(原子分数)
组成信息
化学式
Y6TaO12
Y
6.00 · 31.6%
Ta
1.00 · 5.3%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0167
eV/atom
形成能
-3.7933
eV/atom
校正后总能量
-182.2025
eV
原始总能量
-173.7750
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.1794
总磁矩
1.1420
μB

其他信息

原型 ID

AB6C12_2_spg148

分解产物

Y3TaO7 Y2O3 YO2

计算时间

2023-08-26 04:56:00.674760

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: agm006089660).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006089660
data_agm006089660
_cell_length_a     6.50196
_cell_length_b     6.50196
_cell_length_c     6.50196
_cell_angle_alpha  98.76422
_cell_angle_beta   98.76420
_cell_angle_gamma  98.76421
_cell_volume       264.11870
_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 0.13904 0.30162 0.61062 1.00000
  Y2 Y 0.69838 0.38938 0.86096 1.00000
  Y3 Y 0.38938 0.86096 0.69838 1.00000
  Y4 Y 0.86096 0.69838 0.38938 1.00000
  Y5 Y 0.30162 0.61062 0.13904 1.00000
  Y6 Y 0.61062 0.13904 0.30162 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  O1 O 0.43652 0.17773 0.58695 1.00000
  O2 O 0.17773 0.58695 0.43652 1.00000
  O3 O 0.58695 0.43652 0.17773 1.00000
  O4 O 0.56348 0.82227 0.41305 1.00000
  O5 O 0.82227 0.41305 0.56348 1.00000
  O6 O 0.41305 0.56348 0.82227 1.00000
  O7 O 0.04108 0.92752 0.69732 1.00000
  O8 O 0.30268 0.95892 0.07248 1.00000
  O9 O 0.07248 0.30268 0.95892 1.00000
  O10 O 0.95892 0.07248 0.30268 1.00000
  O11 O 0.69732 0.04108 0.92752 1.00000
  O12 O 0.92752 0.69732 0.04108 1.00000
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