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Pr5NdSb5

Alexandria ALEX

Alex-ID: agm003674040 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr5NdSb5
Alex-ID
agm003674040
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
390.15
ų
晶胞参数 a
6.3931
Å
晶胞参数 b
7.8120
Å
晶胞参数 c
9.0270
Å
α 角
106.81
°
β 角
90.00
°
γ 角
114.15
°

组成

元素组成（原子分数）
组成信息
化学式
Pr5NdSb5
Pr
5.00 · 45.5%
Nd
1.00 · 9.1%
Sb
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1033
eV/atom
形成能
-1.0090
eV/atom
校正后总能量
-60.4031
eV
原始总能量
-60.4031
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
7.4542
总磁矩
0.0017
μB

其他信息

原型 ID

AB5C5_41_spg12

分解产物

Pr4Sb3 Pr3Nd2Sb3 Pr3NdSb4

计算时间

2022-04-09 16:28:59.248460

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: agm003674040).

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 agm003674040
data_agm003674040
_cell_length_a     6.39306
_cell_length_b     7.81199
_cell_length_c     9.02702
_cell_angle_alpha  106.81093
_cell_angle_beta   90.00000
_cell_angle_gamma  114.15347
_cell_volume       390.15199
_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
  Pr1 Pr 0.66896 0.33792 0.33209 1.00000
  Pr2 Pr 0.66658 0.33316 0.83485 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.33342 0.66684 0.16515 1.00000
  Pr5 Pr 0.33104 0.66208 0.66791 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.83286 0.66572 0.16717 1.00000
  Sb2 Sb 0.83367 0.66735 0.66568 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.16633 0.33265 0.33432 1.00000
  Sb5 Sb 0.16714 0.33428 0.83283 1.00000
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