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CaY3CdInO8

Alexandria ALEX

Alex-ID: agm010959336 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
CaY3CdInO8
Alex-ID
agm010959336
元素数
5
位点数
14
空间群
Amm2 (#38)
晶系
orthorhombic
体积
208.34
ų
晶胞参数 a
6.7257
Å
晶胞参数 b
6.7257
Å
晶胞参数 c
5.8502
Å
α 角
90.00
°
β 角
90.00
°
γ 角
128.07
°

组成

元素组成（原子分数）
组成信息
化学式
CaY3CdInO8
Ca
1.00 · 7.1%
Y
3.00 · 21.4%
Cd
1.00 · 7.1%
In
1.00 · 7.1%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.4605
eV/atom
形成能
-2.7043
eV/atom
校正后总能量
-102.6097
eV
原始总能量
-96.9913
eV

电子结构

间接带隙
1.5852
eV
直接带隙
1.5855
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3E8_2_spg38

分解产物

Ca2CdO3 CdIn2O4 Y2O3

计算时间

2024-06-01 00:02:32.876933

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: agm010959336).

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 agm010959336
data_agm010959336
_cell_length_a     6.72572
_cell_length_b     6.72572
_cell_length_c     5.85019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.06892
_cell_volume       208.33914
_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 0.14893 0.85107 0.50000 1.00000
  Y1 Y 0.63990 0.36010 0.00000 1.00000
  Y2 Y 0.36728 0.63272 0.00000 1.00000
  Y3 Y 0.86448 0.13552 0.50000 1.00000
  Cd1 Cd 0.01267 0.98733 0.00000 1.00000
  In1 In 0.50240 0.49760 0.50000 1.00000
  O1 O 0.80666 0.19334 0.00000 1.00000
  O2 O 0.32036 0.67964 0.50000 1.00000
  O3 O 0.68817 0.31183 0.50000 1.00000
  O4 O 0.19567 0.80433 0.00000 1.00000
  O5 O 0.24830 0.27155 0.24696 1.00000
  O6 O 0.72845 0.75170 0.75304 1.00000
  O7 O 0.72845 0.75170 0.24696 1.00000
  O8 O 0.24830 0.27155 0.75304 1.00000
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