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Na2Cd5In2

Alexandria ALEX

Alex-ID: agm003313645 · 空间群: P4/mmm (#123)

基础信息

化学式
Na2Cd5In2
Alex-ID
agm003313645
元素数
3
位点数
18
空间群
P4/mmm (#123)
晶系
tetragonal
体积
468.64
ų
晶胞参数 a
6.2419
Å
晶胞参数 b
6.4489
Å
晶胞参数 c
12.4771
Å
α 角
104.98
°
β 角
104.49
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na2Cd5In2
Na
4.00 · 22.2%
Cd
10.00 · 55.6%
In
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0775
eV/atom
形成能
-0.0135
eV/atom
校正后总能量
-25.8334
eV
原始总能量
-25.8334
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
7.1873
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_381_spg123

分解产物

CdIn6 Na2Cd11 NaCd2

计算时间

2022-01-22 21:08:24.256221

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: agm003313645).

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 agm003313645
data_agm003313645
_cell_length_a     6.24194
_cell_length_b     6.44893
_cell_length_c     12.47709
_cell_angle_alpha  104.97698
_cell_angle_beta   104.48555
_cell_angle_gamma  90.00000
_cell_volume       468.64213
_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
  Na1 Na 1.00000 0.03830 1.00000 1.00000
  Na2 Na 0.50000 0.53830 1.00000 1.00000
  Na3 Na 0.24921 0.28730 0.50000 1.00000
  Na4 Na 0.75079 0.78730 0.50000 1.00000
  Cd1 Cd 0.10094 0.63786 0.70166 1.00000
  Cd2 Cd 0.89906 0.93621 0.29834 1.00000
  Cd3 Cd 0.10072 0.13786 0.70166 1.00000
  Cd4 Cd 0.89928 0.43621 0.29834 1.00000
  Cd5 Cd 0.39960 0.93655 0.29899 1.00000
  Cd6 Cd 0.60040 0.63756 0.70101 1.00000
  Cd7 Cd 0.39940 0.43655 0.29899 1.00000
  Cd8 Cd 0.60060 0.13756 0.70101 1.00000
  Cd9 Cd 0.25046 0.78711 0.50000 1.00000
  Cd10 Cd 0.74954 0.28711 0.50000 1.00000
  In1 In 0.06311 0.59993 0.12475 1.00000
  In2 In 0.93689 0.47518 0.87525 1.00000
  In3 In 0.56164 0.09993 0.12475 1.00000
  In4 In 0.43835 0.97518 0.87525 1.00000
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