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Y12Al3O5

Alexandria ALEX

Alex-ID: agm001817772 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Y12Al3O5
Alex-ID
agm001817772
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,833.72
ų
晶胞参数 a
13.3552
Å
晶胞参数 b
13.3552
Å
晶胞参数 c
13.3552
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Y12Al3O5
Al
12.00 · 15.0%
O
20.00 · 25.0%
Y
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.1040
eV/atom
形成能
-1.6942
eV/atom
校正后总能量
-589.8773
eV
原始总能量
-575.8314
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
55.9360
总磁矩
0.0057
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Y2Al Y2O3 Y

计算时间

2021-07-24 15:15:54.192381

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: agm001817772).

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 agm001817772
data_agm001817772
_cell_length_a     13.35524
_cell_length_b     13.35524
_cell_length_c     13.35524
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1833.72204
_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
  Al1 Al 0.75000 0.37500 0.12500 1.00000
  Al2 Al 0.87500 0.75000 0.12500 1.00000
  Al3 Al 0.37500 0.75000 0.62500 1.00000
  Al4 Al 0.25000 0.12500 0.37500 1.00000
  Al5 Al 0.87500 0.12500 0.25000 1.00000
  Al6 Al 0.37500 0.62500 0.25000 1.00000
  Al7 Al 0.62500 0.37500 0.75000 1.00000
  Al8 Al 0.12500 0.87500 0.75000 1.00000
  Al9 Al 0.75000 0.87500 0.62500 1.00000
  Al10 Al 0.62500 0.25000 0.37500 1.00000
  Al11 Al 0.12500 0.25000 0.87500 1.00000
  Al12 Al 0.25000 0.62500 0.87500 1.00000
  O1 O 0.12500 0.37500 0.25000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.37500 0.25000 0.12500 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.12500 0.75000 0.37500 1.00000
  O8 O 0.75000 0.12500 0.87500 1.00000
  O9 O 0.75000 0.62500 0.37500 1.00000
  O10 O 0.37500 0.12500 0.75000 1.00000
  O11 O 0.62500 0.87500 0.25000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.25000 0.37500 0.62500 1.00000
  O16 O 0.25000 0.87500 0.12500 1.00000
  O17 O 0.00000 0.50000 0.50000 1.00000
  O18 O 0.87500 0.25000 0.62500 1.00000
  O19 O 0.62500 0.75000 0.87500 1.00000
  O20 O 0.87500 0.62500 0.75000 1.00000
  Y1 Y 0.70143 0.11166 0.01482 1.00000
  Y2 Y 0.31339 0.51482 0.40316 1.00000
  Y3 Y 0.98518 0.38834 0.29857 1.00000
  Y4 Y 0.51482 0.20143 0.11166 1.00000
  Y5 Y 0.58977 0.70143 0.68661 1.00000
  Y6 Y 0.98518 0.59684 0.18661 1.00000
  Y7 Y 0.31339 0.79857 0.41023 1.00000
  Y8 Y 0.09684 0.91023 0.11166 1.00000
  Y9 Y 0.59684 0.98518 0.68661 1.00000
  Y10 Y 0.70143 0.58977 0.18661 1.00000
  Y11 Y 0.79857 0.48518 0.38834 1.00000
  Y12 Y 0.81339 0.90316 0.01482 1.00000
  Y13 Y 0.11166 0.70143 0.51482 1.00000
  Y14 Y 0.38834 0.40316 0.08977 1.00000
  Y15 Y 0.08977 0.90316 0.38834 1.00000
  Y16 Y 0.41023 0.11166 0.59684 1.00000
  Y17 Y 0.08977 0.18661 0.20143 1.00000
  Y18 Y 0.48518 0.68661 0.09684 1.00000
  Y19 Y 0.81339 0.91023 0.29857 1.00000
  Y20 Y 0.11166 0.41023 0.09684 1.00000
  Y21 Y 0.38834 0.98518 0.79857 1.00000
  Y22 Y 0.59684 0.61166 0.41023 1.00000
  Y23 Y 0.90316 0.81339 0.51482 1.00000
  Y24 Y 0.79857 0.31339 0.91023 1.00000
  Y25 Y 0.40316 0.38834 0.58977 1.00000
  Y26 Y 0.09684 0.18661 0.48518 1.00000
  Y27 Y 0.20143 0.68661 0.08977 1.00000
  Y28 Y 0.18661 0.08977 0.70143 1.00000
  Y29 Y 0.61166 0.01482 0.20143 1.00000
  Y30 Y 0.88834 0.58977 0.90316 1.00000
  Y31 Y 0.51482 0.31339 0.90316 1.00000
  Y32 Y 0.58977 0.88834 0.40316 1.00000
  Y33 Y 0.91023 0.81339 0.79857 1.00000
  Y34 Y 0.91023 0.09684 0.61166 1.00000
  Y35 Y 0.88834 0.29857 0.48518 1.00000
  Y36 Y 0.18661 0.09684 0.98518 1.00000
  Y37 Y 0.61166 0.59684 0.91023 1.00000
  Y38 Y 0.40316 0.01482 0.31339 1.00000
  Y39 Y 0.29857 0.41023 0.81339 1.00000
  Y40 Y 0.20143 0.51482 0.61166 1.00000
  Y41 Y 0.90316 0.08977 0.88834 1.00000
  Y42 Y 0.68661 0.20143 0.58977 1.00000
  Y43 Y 0.48518 0.79857 0.88834 1.00000
  Y44 Y 0.01482 0.40316 0.81339 1.00000
  Y45 Y 0.41023 0.29857 0.31339 1.00000
  Y46 Y 0.01482 0.61166 0.70143 1.00000
  Y47 Y 0.68661 0.48518 0.59684 1.00000
  Y48 Y 0.29857 0.88834 0.98518 1.00000
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