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SrCa2Cd

Alexandria ALEX

Alex-ID: agm002810748 · 空间群: I-42d (#122)

基础信息

化学式
SrCa2Cd
Alex-ID
agm002810748
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
312.41
ų
晶胞参数 a
4.9547
Å
晶胞参数 b
4.9547
Å
晶胞参数 c
13.1991
Å
α 角
79.18
°
β 角
79.18
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrCa2Cd
Sr
2.00 · 25.0%
Ca
4.00 · 50.0%
Cd
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2669
eV/atom
形成能
0.0821
eV/atom
校正后总能量
-12.5776
eV
原始总能量
-12.5776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0292
eV
费米能级态密度
7.3898
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

Ca2Cd Sr

计算时间

2016-11-02 03:25:12

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: agm002810748).

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 agm002810748
data_agm002810748
_cell_length_a     4.95474
_cell_length_b     4.95474
_cell_length_c     13.19906
_cell_angle_alpha  79.18182
_cell_angle_beta   79.18182
_cell_angle_gamma  90.00000
_cell_volume       312.40615
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Ca1 Ca 0.64396 0.12500 0.25000 1.00000
  Ca2 Ca 0.10604 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.35604 0.75000 1.00000
  Ca4 Ca 0.87500 0.89396 0.75000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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