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AcPr4Nd

Alexandria ALEX

Alex-ID: agm070100148 · 空间群: Cmmm (#65)

基础信息

化学式
AcPr4Nd
Alex-ID
agm070100148
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
224.48
ų
晶胞参数 a
5.2962
Å
晶胞参数 b
5.3146
Å
晶胞参数 c
8.4048
Å
α 角
90.00
°
β 角
108.40
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AcPr4Nd
Ac
1.00 · 16.7%
Pr
4.00 · 66.7%
Nd
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0232
eV/atom
形成能
0.0231
eV/atom
校正后总能量
-27.8780
eV
原始总能量
-27.8780
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
10.1349
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1256_spg71

分解产物

PrNd2 Ac Pr

计算时间

2025-04-16 03:40:41

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: agm070100148).

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 agm070100148
data_agm070100148
_cell_length_a     5.29623
_cell_length_b     5.31460
_cell_length_c     8.40476
_cell_angle_alpha  90.00000
_cell_angle_beta   108.39974
_cell_angle_gamma  90.00000
_cell_volume       224.47736
_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 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.16801 0.00000 0.33624 1.00000
  Pr2 Pr 0.83199 0.00000 0.66376 1.00000
  Pr3 Pr 0.66961 0.50000 0.33894 1.00000
  Pr4 Pr 0.33039 0.50000 0.66106 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
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