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Ca2Al2O5

Alexandria ALEX

Alex-ID: agm005219982 · 空间群: Fmmm (#69)

基础信息

化学式
Ca2Al2O5
Alex-ID
agm005219982
元素数
3
位点数
18
空间群
Fmmm (#69)
晶系
orthorhombic
体积
211.21
ų
晶胞参数 a
8.1766
Å
晶胞参数 b
8.1766
Å
晶胞参数 c
5.3940
Å
α 角
71.29
°
β 角
71.29
°
γ 角
125.21
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Al2O5
Ca
4.00 · 22.2%
Al
4.00 · 22.2%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0470
eV/atom
形成能
-3.3902
eV/atom
校正后总能量
-133.5952
eV
原始总能量
-126.5723
eV

电子结构

间接带隙
3.4181
eV
直接带隙
3.4181
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_109_spg12

分解产物

Ca11Al14O32 CaO

计算时间

2023-05-07 17:25:14.364681

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: agm005219982).

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 agm005219982
data_agm005219982
_cell_length_a     8.17658
_cell_length_b     8.17658
_cell_length_c     5.39397
_cell_angle_alpha  71.28592
_cell_angle_beta   71.28592
_cell_angle_gamma  125.20704
_cell_volume       211.21081
_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
  Ca1 Ca 0.63156 0.91823 0.45021 1.00000
  Ca2 Ca 0.36844 0.08177 0.54979 1.00000
  Ca3 Ca 0.08177 0.36844 0.54979 1.00000
  Ca4 Ca 0.91823 0.63156 0.45021 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Al3 Al 0.32352 0.32352 0.00020 1.00000
  Al4 Al 0.67648 0.67648 0.99980 1.00000
  O1 O 0.26244 0.73756 0.00000 1.00000
  O2 O 0.74991 0.25009 0.50000 1.00000
  O3 O 0.25009 0.74991 0.50000 1.00000
  O4 O 0.73756 0.26244 0.00000 1.00000
  O5 O 0.10854 0.32427 0.00054 1.00000
  O6 O 0.89146 0.67573 0.99946 1.00000
  O7 O 0.67573 0.89146 0.99946 1.00000
  O8 O 0.32427 0.10854 0.00054 1.00000
  O9 O 0.66325 0.66325 0.67308 1.00000
  O10 O 0.33675 0.33675 0.32692 1.00000
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