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Pr2Sm8Cd

Alexandria ALEX

Alex-ID: agm005882800 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Sm8Cd
Alex-ID
agm005882800
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
362.32
ų
晶胞参数 a
5.1220
Å
晶胞参数 b
6.2713
Å
晶胞参数 c
12.7511
Å
α 角
76.99
°
β 角
90.00
°
γ 角
114.10
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Sm8Cd
Pr
2.00 · 18.2%
Sm
8.00 · 72.7%
Cd
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0483
eV/atom
形成能
-0.0120
eV/atom
校正后总能量
-48.4115
eV
原始总能量
-48.4115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
15.5007
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_1417_spg12

分解产物

PrSmCd Sm2Cd PrSm4

计算时间

2023-09-25 15:22:28

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: agm005882800).

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 agm005882800
data_agm005882800
_cell_length_a     5.12197
_cell_length_b     6.27130
_cell_length_c     12.75109
_cell_angle_alpha  76.98812
_cell_angle_beta   90.00000
_cell_angle_gamma  114.10223
_cell_volume       362.32328
_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 0.68607 0.37214 0.73734 1.00000
  Pr2 Pr 0.31393 0.62786 0.26266 1.00000
  Sm1 Sm 0.58894 0.17787 0.36107 1.00000
  Sm2 Sm 0.75537 0.51075 0.08745 1.00000
  Sm3 Sm 0.86153 0.72306 0.45172 1.00000
  Sm4 Sm 0.96318 0.92636 0.82489 1.00000
  Sm5 Sm 0.13847 0.27694 0.54828 1.00000
  Sm6 Sm 0.24463 0.48925 0.91255 1.00000
  Sm7 Sm 0.41106 0.82213 0.63893 1.00000
  Sm8 Sm 0.03682 0.07364 0.17511 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
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