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Ac2Pr2Nd2Cd

Alexandria ALEX

Alex-ID: agm017278746 · 空间群: I4/mmm (#139)

基础信息

化学式
Ac2Pr2Nd2Cd
Alex-ID
agm017278746
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
257.74
ų
晶胞参数 a
17.5712
Å
晶胞参数 b
17.5712
Å
晶胞参数 c
17.5712
Å
α 角
167.41
°
β 角
167.41
°
γ 角
17.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Pr2Nd2Cd
Ac
2.00 · 28.6%
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Cd
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0344
eV/atom
形成能
-0.0555
eV/atom
校正后总能量
-28.6419
eV
原始总能量
-28.6419
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
8.7397
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C2D2_117_spg119

分解产物

PrNd2 Pr2NdCd3 Ac Pr

计算时间

2025-05-01 19:06:06

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: agm017278746).

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 agm017278746
data_agm017278746
_cell_length_a     17.57123
_cell_length_b     17.57123
_cell_length_c     17.57123
_cell_angle_alpha  167.41006
_cell_angle_beta   167.41006
_cell_angle_gamma  17.84106
_cell_volume       257.73604
_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
  Ac1 Ac 0.06370 0.06370 0.00000 1.00000
  Ac2 Ac 0.93630 0.93630 0.00000 1.00000
  Pr1 Pr 0.21378 0.21378 0.00000 1.00000
  Pr2 Pr 0.78622 0.78622 0.00000 1.00000
  Nd1 Nd 0.35808 0.35808 0.00000 1.00000
  Nd2 Nd 0.64192 0.64192 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
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