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CaIn7Pd2

Alexandria ALEX

Alex-ID: agm047161807 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
CaIn7Pd2
Alex-ID
agm047161807
元素数
3
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
238.05
ų
晶胞参数 a
11.4865
Å
晶胞参数 b
11.4865
Å
晶胞参数 c
11.4865
Å
α 角
156.64
°
β 角
156.64
°
γ 角
33.27
°

组成

元素组成（原子分数）
组成信息
化学式
CaIn7Pd2
Ca
1.00 · 10.0%
In
7.00 · 70.0%
Pd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0069
eV/atom
形成能
-0.3554
eV/atom
校正后总能量
-35.3294
eV
原始总能量
-35.3294
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
2.9810
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1867_spg139

分解产物

CaIn4Pd In7Pd3 In

计算时间

2025-02-23 14:01:48

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: agm047161807).

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 agm047161807
data_agm047161807
_cell_length_a     11.48647
_cell_length_b     11.48647
_cell_length_c     11.48647
_cell_angle_alpha  156.63995
_cell_angle_beta   156.63995
_cell_angle_gamma  33.27334
_cell_volume       238.04878
_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 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
  In3 In 0.25000 0.75000 0.50000 1.00000
  In4 In 0.60611 0.10611 0.50000 1.00000
  In5 In 0.10611 0.60611 0.50000 1.00000
  In6 In 0.39389 0.89389 0.50000 1.00000
  In7 In 0.89389 0.39389 0.50000 1.00000
  Pd1 Pd 0.32547 0.32547 0.00000 1.00000
  Pd2 Pd 0.67453 0.67453 0.00000 1.00000
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