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SrCdO2

Alexandria ALEX

Alex-ID: agm002170491 · 空间群: Pnma (#62)

基础信息

化学式
SrCdO2
Alex-ID
agm002170491
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
251.61
ų
晶胞参数 a
3.5038
Å
晶胞参数 b
6.0524
Å
晶胞参数 c
11.8648
Å
α 角
90.00
°
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
SrCdO2
Sr
4.00 · 25.0%
O
8.00 · 50.0%
Cd
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.2367
eV/atom
校正后总能量
-85.9055
eV
原始总能量
-80.2872
eV

电子结构

间接带隙
0.7430
eV
直接带隙
0.7724
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_229_spg62

分解产物

SrCdO2

计算时间

2018-05-23 14:05:13

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: agm002170491).

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 agm002170491
data_agm002170491
_cell_length_a     3.50380
_cell_length_b     6.05242
_cell_length_c     11.86481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.61065
_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
  Sr1 Sr 0.25000 0.40216 0.35590 1.00000
  Sr2 Sr 0.75000 0.59784 0.64410 1.00000
  Sr3 Sr 0.25000 0.90216 0.14410 1.00000
  Sr4 Sr 0.75000 0.09784 0.85590 1.00000
  O1 O 0.25000 0.25295 0.00690 1.00000
  O2 O 0.75000 0.74705 0.99310 1.00000
  O3 O 0.25000 0.75295 0.49310 1.00000
  O4 O 0.75000 0.24705 0.50690 1.00000
  O5 O 0.25000 0.35881 0.74900 1.00000
  O6 O 0.75000 0.14119 0.24900 1.00000
  O7 O 0.25000 0.85881 0.75100 1.00000
  O8 O 0.75000 0.64119 0.25100 1.00000
  Cd1 Cd 0.75000 0.90240 0.39462 1.00000
  Cd2 Cd 0.75000 0.40240 0.10538 1.00000
  Cd3 Cd 0.25000 0.09760 0.60538 1.00000
  Cd4 Cd 0.25000 0.59760 0.89462 1.00000
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