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Ce2InAs3Pd7

Alexandria ALEX

Alex-ID: agm019954075 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
Ce2InAs3Pd7
Alex-ID
agm019954075
元素数
4
位点数
13
空间群
I-4m2 (#119)
晶系
tetragonal
体积
247.56
ų
晶胞参数 a
14.1574
Å
晶胞参数 b
14.1574
Å
晶胞参数 c
14.1574
Å
α 角
162.82
°
β 角
162.82
°
γ 角
24.39
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2InAs3Pd7
Ce
2.00 · 15.4%
In
1.00 · 7.7%
As
3.00 · 23.1%
Pd
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.0130
eV/atom
形成能
-0.7759
eV/atom
校正后总能量
-75.0219
eV
原始总能量
-75.0219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
16.2606
总磁矩
1.5412
μB

其他信息

原型 ID

AB2C3D7_19_spg119

分解产物

In3Pd5 Ce2As3Pd4 Ce3As4Pd7 InAsPd5

计算时间

2024-10-12 03:09:33.323757

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: agm019954075).

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 agm019954075
data_agm019954075
_cell_length_a     14.15738
_cell_length_b     14.15738
_cell_length_c     14.15738
_cell_angle_alpha  162.81814
_cell_angle_beta   162.81814
_cell_angle_gamma  24.39165
_cell_volume       247.55568
_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
  Ce1 Ce 0.83672 0.83672 0.00000 1.00000
  Ce2 Ce 0.16328 0.16328 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  As1 As 0.61877 0.61877 0.00000 1.00000
  As2 As 0.38123 0.38123 0.00000 1.00000
  As3 As 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.57015 0.07015 0.50000 1.00000
  Pd2 Pd 0.06971 0.56971 0.50000 1.00000
  Pd3 Pd 0.43029 0.93029 0.50000 1.00000
  Pd4 Pd 0.92985 0.42985 0.50000 1.00000
  Pd5 Pd 0.70759 0.70759 0.00000 1.00000
  Pd6 Pd 0.29241 0.29241 0.00000 1.00000
  Pd7 Pd 0.50000 0.50000 0.00000 1.00000
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