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Pr3SmCd

Alexandria ALEX

Alex-ID: agm005772811 · 空间群: C2/m (#12)

基础信息

化学式
Pr3SmCd
Alex-ID
agm005772811
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
331.53
ų
晶胞参数 a
3.8117
Å
晶胞参数 b
6.8796
Å
晶胞参数 c
13.1672
Å
α 角
87.79
°
β 角
90.01
°
γ 角
73.93
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3SmCd
Pr
6.00 · 60.0%
Sm
2.00 · 20.0%
Cd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0230
eV/atom
形成能
-0.1036
eV/atom
校正后总能量
-41.0341
eV
原始总能量
-41.0341
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0290
eV
费米能级态密度
13.0746
总磁矩
0.0005
μB

其他信息

原型 ID

ABC3_4938_spg12

分解产物

PrSmCd Pr

计算时间

2023-07-07 13:45:28.983071

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: agm005772811).

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 agm005772811
data_agm005772811
_cell_length_a     3.81168
_cell_length_b     6.87956
_cell_length_c     13.16715
_cell_angle_alpha  87.78906
_cell_angle_beta   90.00543
_cell_angle_gamma  73.93445
_cell_volume       331.52542
_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 0.14545 0.70894 0.44591 1.00000
  Pr2 Pr 0.36539 0.26780 0.02940 1.00000
  Pr3 Pr 0.04256 0.91485 0.19009 1.00000
  Pr4 Pr 0.85455 0.29106 0.55409 1.00000
  Pr5 Pr 0.95744 0.08515 0.80991 1.00000
  Pr6 Pr 0.63461 0.73220 0.97060 1.00000
  Sm1 Sm 0.22470 0.55095 0.74911 1.00000
  Sm2 Sm 0.77530 0.44905 0.25089 1.00000
  Cd1 Cd 0.55842 0.88298 0.62884 1.00000
  Cd2 Cd 0.44158 0.11702 0.37116 1.00000
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