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CePm8Nd3

Alexandria ALEX

Alex-ID: agm006014409 · 空间群: I-42m (#121)

基础信息

化学式
CePm8Nd3
Alex-ID
agm006014409
元素数
3
位点数
12
空间群
I-42m (#121)
晶系
tetragonal
体积
445.23
ų
晶胞参数 a
8.4718
Å
晶胞参数 b
8.4718
Å
晶胞参数 c
8.4718
Å
α 角
94.54
°
β 角
117.42
°
γ 角
117.42
°

组成

元素组成(原子分数)
组成信息
化学式
CePm8Nd3
Ce
1.00 · 8.3%
Pm
8.00 · 66.7%
Nd
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.5326
eV/atom
形成能
0.5301
eV/atom
校正后总能量
-51.8952
eV
原始总能量
-51.8952
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
20.0333
总磁矩
0.0041
μB

其他信息

原型 ID

AB3C8_185_spg121

分解产物

Pm2Nd Ce Pm

计算时间

2023-09-07 21:59:03.638757

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: agm006014409).

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 agm006014409
data_agm006014409
_cell_length_a     8.47183
_cell_length_b     8.47183
_cell_length_c     8.47183
_cell_angle_alpha  94.53531
_cell_angle_beta   117.41707
_cell_angle_gamma  117.41695
_cell_volume       445.22527
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.47413 0.21698 0.21698 1.00000
  Pm2 Pm 0.52587 0.74285 0.74285 1.00000
  Pm3 Pm 0.00000 0.78302 0.25715 1.00000
  Pm4 Pm 1.00000 0.25715 0.78302 1.00000
  Pm5 Pm 0.24357 0.36235 0.36235 1.00000
  Pm6 Pm 0.75643 0.11879 0.11879 1.00000
  Pm7 Pm 0.00000 0.63765 0.88121 1.00000
  Pm8 Pm 1.00000 0.88121 0.63765 1.00000
  Nd1 Nd 0.50000 0.75000 0.25000 1.00000
  Nd2 Nd 0.50000 0.25000 0.75000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
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