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Pr2Sm2Er5

Alexandria ALEX

Alex-ID: agm003315212 · 空间群: Ima2 (#46)

基础信息

化学式
Pr2Sm2Er5
Alex-ID
agm003315212
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
599.34
ų
晶胞参数 a
11.8558
Å
晶胞参数 b
6.7437
Å
晶胞参数 c
10.1342
Å
α 角
109.43
°
β 角
125.80
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Sm2Er5
Pr
4.00 · 22.2%
Sm
4.00 · 22.2%
Er
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2120
eV/atom
形成能
0.2077
eV/atom
校正后总能量
-79.9193
eV
原始总能量
-79.9193
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0152
eV
费米能级态密度
29.4908
总磁矩
-0.0012
μB

其他信息

原型 ID

A2B2C5_261_spg46

分解产物

Pr(SmEr3)2 PrSm4 Pr

计算时间

2022-01-21 19:08:44.647844

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: agm003315212).

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 agm003315212
data_agm003315212
_cell_length_a     11.85580
_cell_length_b     6.74368
_cell_length_c     10.13423
_cell_angle_alpha  109.43383
_cell_angle_beta   125.79865
_cell_angle_gamma  90.00000
_cell_volume       599.33545
_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 0.12304 0.68482 0.25326 1.00000
  Pr2 Pr 0.87696 0.43156 0.74674 1.00000
  Pr3 Pr 0.63022 0.18482 0.25325 1.00000
  Pr4 Pr 0.36978 0.93156 0.74674 1.00000
  Sm1 Sm 1.00000 0.01065 1.00000 1.00000
  Sm2 Sm 0.50000 0.51065 1.00000 1.00000
  Sm3 Sm 0.26031 0.35674 0.50000 1.00000
  Sm4 Sm 0.73969 0.85674 0.50000 1.00000
  Er1 Er 0.20460 0.65266 0.89359 1.00000
  Er2 Er 0.79540 0.75908 0.10641 1.00000
  Er3 Er 0.18899 0.15266 0.89359 1.00000
  Er4 Er 0.81101 0.25908 0.10641 1.00000
  Er5 Er 0.37660 0.03303 0.28479 1.00000
  Er6 Er 0.62340 0.74824 0.71521 1.00000
  Er7 Er 0.40819 0.53303 0.28479 1.00000
  Er8 Er 0.59181 0.24824 0.71521 1.00000
  Er9 Er 0.00478 0.65922 0.50000 1.00000
  Er10 Er 0.99522 0.15922 0.50000 1.00000
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