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Sr2Ce3Pr8

Alexandria ALEX

Alex-ID: agm010225599 · 空间群: C2/m (#12)

基础信息

化学式
Sr2Ce3Pr8
Alex-ID
agm010225599
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
472.02
ų
晶胞参数 a
11.2345
Å
晶胞参数 b
11.2345
Å
晶胞参数 c
8.2955
Å
α 角
85.46
°
β 角
85.46
°
γ 角
26.89
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Ce3Pr8
Sr
2.00 · 15.4%
Ce
3.00 · 23.1%
Pr
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1156
eV/atom
形成能
0.1156
eV/atom
校正后总能量
-57.9492
eV
原始总能量
-57.9492
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
25.7087
总磁矩
1.8185
μB

其他信息

原型 ID

A2B3C8_330_spg12

分解产物

Sr Ce Pr

计算时间

2024-06-01 19:16:12.453802

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: agm010225599).

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 agm010225599
data_agm010225599
_cell_length_a     11.23449
_cell_length_b     11.23449
_cell_length_c     8.29551
_cell_angle_alpha  85.45961
_cell_angle_beta   85.45961
_cell_angle_gamma  26.89343
_cell_volume       472.02408
_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
  Sr1 Sr 0.77056 0.77056 0.34186 1.00000
  Sr2 Sr 0.22944 0.22944 0.65814 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.46367 0.46367 0.81199 1.00000
  Ce3 Ce 0.53633 0.53633 0.18801 1.00000
  Pr1 Pr 0.06917 0.06917 0.87924 1.00000
  Pr2 Pr 0.93083 0.93083 0.12076 1.00000
  Pr3 Pr 0.14047 0.14047 0.25439 1.00000
  Pr4 Pr 0.85953 0.85953 0.74561 1.00000
  Pr5 Pr 0.39842 0.39842 0.43525 1.00000
  Pr6 Pr 0.31528 0.31528 0.03342 1.00000
  Pr7 Pr 0.68472 0.68472 0.96658 1.00000
  Pr8 Pr 0.60158 0.60158 0.56475 1.00000
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