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Pr2Sm2Tm2Cd

Alexandria ALEX

Alex-ID: agm017357482 · 空间群: I4/mmm (#139)

基础信息

化学式
Pr2Sm2Tm2Cd
Alex-ID
agm017357482
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
220.93
ų
晶胞参数 a
17.0342
Å
晶胞参数 b
17.0342
Å
晶胞参数 c
17.0342
Å
α 角
167.79
°
β 角
167.79
°
γ 角
17.29
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Sm2Tm2Cd
Pr
2.00 · 28.6%
Sm
2.00 · 28.6%
Tm
2.00 · 28.6%
Cd
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0208
eV/atom
形成能
-0.0719
eV/atom
校正后总能量
-29.3848
eV
原始总能量
-29.3848
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0146
eV
费米能级态密度
9.1491
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C2D2_117_spg119

分解产物

PrSm4 Sm2Tm7 SmTmCd Pr

计算时间

2025-05-01 17:34:31

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: agm017357482).

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 agm017357482
data_agm017357482
_cell_length_a     17.03424
_cell_length_b     17.03424
_cell_length_c     17.03424
_cell_angle_alpha  167.79405
_cell_angle_beta   167.79405
_cell_angle_gamma  17.29478
_cell_volume       220.93143
_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 0.70992 0.70992 0.00000 1.00000
  Pr2 Pr 0.29008 0.29008 0.00000 1.00000
  Sm1 Sm 0.86831 0.86831 0.00000 1.00000
  Sm2 Sm 0.13169 0.13169 0.00000 1.00000
  Tm1 Tm 0.55824 0.55824 0.00000 1.00000
  Tm2 Tm 0.44176 0.44176 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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