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Na4Cd5In3

Alexandria ALEX

Alex-ID: agm005693503 · 空间群: P-1 (#2)

基础信息

化学式
Na4Cd5In3
Alex-ID
agm005693503
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
326.49
ų
晶胞参数 a
6.0017
Å
晶胞参数 b
5.7374
Å
晶胞参数 c
12.0761
Å
α 角
90.31
°
β 角
103.25
°
γ 角
54.80
°

组成

元素组成(原子分数)
组成信息
化学式
Na4Cd5In3
Na
4.00 · 33.3%
Cd
5.00 · 41.7%
In
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0956
eV/atom
形成能
-0.0249
eV/atom
校正后总能量
-18.5014
eV
原始总能量
-18.5014
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.3067
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_115_spg2

分解产物

NaIn2 NaCd2

计算时间

2023-06-29 14:52:49.340122

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: agm005693503).

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 agm005693503
data_agm005693503
_cell_length_a     6.00166
_cell_length_b     5.73735
_cell_length_c     12.07610
_cell_angle_alpha  90.31211
_cell_angle_beta   103.25390
_cell_angle_gamma  54.79503
_cell_volume       326.49254
_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 0.15025 0.66514 0.97499 1.00000
  Na2 Na 0.09613 0.92253 0.65456 1.00000
  Na3 Na 0.90387 0.07747 0.34544 1.00000
  Na4 Na 0.84975 0.33486 0.02501 1.00000
  Cd1 Cd 0.36612 0.01560 0.88531 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Cd3 Cd 0.48051 0.76727 0.27663 1.00000
  Cd4 Cd 0.51949 0.23273 0.72337 1.00000
  Cd5 Cd 0.63388 0.98440 0.11469 1.00000
  In1 In 0.19619 0.43045 0.25980 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.80381 0.56955 0.74020 1.00000
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