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Pr3Mn2Cd3

Alexandria ALEX

Alex-ID: agm010056511 · 空间群: R3m (#160)

基础信息

化学式
Pr3Mn2Cd3
Alex-ID
agm010056511
元素数
3
位点数
8
空间群
R3m (#160)
晶系
trigonal
体积
205.01
ų
晶胞参数 a
9.2081
Å
晶胞参数 b
9.2081
Å
晶胞参数 c
9.2081
Å
α 角
32.90
°
β 角
32.90
°
γ 角
32.90
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Mn2Cd3
Pr
3.00 · 37.5%
Mn
2.00 · 25.0%
Cd
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.3018
eV/atom
形成能
0.0676
eV/atom
校正后总能量
-34.9207
eV
原始总能量
-34.9207
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
6.7220
总磁矩
7.2866
μB

其他信息

原型 ID

A2B3C3_21_spg160

分解产物

Mn PrCd

计算时间

2024-06-24 11:47:11.598500

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: agm010056511).

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 agm010056511
data_agm010056511
_cell_length_a     9.20811
_cell_length_b     9.20811
_cell_length_c     9.20811
_cell_angle_alpha  32.90435
_cell_angle_beta   32.90435
_cell_angle_gamma  32.90435
_cell_volume       205.00907
_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 0.12556 0.12556 0.12556 1.00000
  Pr2 Pr 0.87741 0.87741 0.87741 1.00000
  Pr3 Pr 0.37224 0.37224 0.37224 1.00000
  Mn1 Mn 0.00140 0.00140 0.00140 1.00000
  Mn2 Mn 0.50181 0.50181 0.50181 1.00000
  Cd1 Cd 0.25235 0.25235 0.25235 1.00000
  Cd2 Cd 0.74446 0.74446 0.74446 1.00000
  Cd3 Cd 0.62476 0.62476 0.62476 1.00000
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