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Pm7SmCd4

Alexandria ALEX

Alex-ID: agm003666086 · 空间群: C2/m (#12)

基础信息

化学式
Pm7SmCd4
Alex-ID
agm003666086
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
369.94
ų
晶胞参数 a
5.8413
Å
晶胞参数 b
9.1989
Å
晶胞参数 c
8.0559
Å
α 角
70.11
°
β 角
68.74
°
γ 角
71.49
°

组成

元素组成(原子分数)
组成信息
化学式
Pm7SmCd4
Pm
7.00 · 58.3%
Sm
1.00 · 8.3%
Cd
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1915
eV/atom
形成能
-0.0223
eV/atom
校正后总能量
-41.9392
eV
原始总能量
-41.9392
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
14.8860
总磁矩
0.0422
μB

其他信息

原型 ID

AB4C7_86_spg12

分解产物

PmSmCd Pm2Cd

计算时间

2022-04-08 17:05:51.487251

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: agm003666086).

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 agm003666086
data_agm003666086
_cell_length_a     5.84129
_cell_length_b     9.19891
_cell_length_c     8.05586
_cell_angle_alpha  70.11484
_cell_angle_beta   68.74318
_cell_angle_gamma  71.48827
_cell_volume       369.93653
_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
  Pm1 Pm 0.79587 0.88151 0.52676 1.00000
  Pm2 Pm 0.20413 0.11849 0.47324 1.00000
  Pm3 Pm 0.07001 0.58936 0.27061 1.00000
  Pm4 Pm 0.92999 0.41064 0.72939 1.00000
  Pm5 Pm 0.26366 0.69267 0.78001 1.00000
  Pm6 Pm 0.50000 0.00000 0.00000 1.00000
  Pm7 Pm 0.73634 0.30733 0.21999 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.54061 0.28727 0.63152 1.00000
  Cd2 Cd 0.45939 0.71273 0.36848 1.00000
  Cd3 Cd 0.68157 0.65724 0.97963 1.00000
  Cd4 Cd 0.31843 0.34276 0.02037 1.00000
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