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Ca2PrNdCd4

Alexandria ALEX

Alex-ID: agm033987502 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ca2PrNdCd4
Alex-ID
agm033987502
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
228.05
ų
晶胞参数 a
9.4035
Å
晶胞参数 b
9.4035
Å
晶胞参数 c
9.4035
Å
α 角
33.70
°
β 角
33.70
°
γ 角
33.70
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2PrNdCd4
Ca
2.00 · 25.0%
Pr
1.00 · 12.5%
Nd
1.00 · 12.5%
Cd
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3663
eV/atom
校正后总能量
-20.1851
eV
原始总能量
-20.1851
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
4.8451
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

Ca2PrNdCd4

计算时间

2024-10-03 04:36:53.324772

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: agm033987502).

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 agm033987502
data_agm033987502
_cell_length_a     9.40348
_cell_length_b     9.40348
_cell_length_c     9.40348
_cell_angle_alpha  33.69907
_cell_angle_beta   33.69907
_cell_angle_gamma  33.69907
_cell_volume       228.05088
_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 0.75012 0.75012 0.75012 1.00000
  Ca2 Ca 0.24988 0.24988 0.24988 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.37518 0.37518 0.37518 1.00000
  Cd2 Cd 0.87447 0.87447 0.87447 1.00000
  Cd3 Cd 0.12553 0.12553 0.12553 1.00000
  Cd4 Cd 0.62482 0.62482 0.62482 1.00000
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