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Ca3Pr3Si4

Alexandria ALEX

Alex-ID: agm005684526 · 空间群: Amm2 (#38)

基础信息

化学式
Ca3Pr3Si4
Alex-ID
agm005684526
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
264.76
ų
晶胞参数 a
4.4298
Å
晶胞参数 b
7.7310
Å
晶胞参数 c
7.7310
Å
α 角
90.22
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Pr3Si4
Ca
3.00 · 30.0%
Pr
3.00 · 30.0%
Si
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0173
eV/atom
形成能
-0.5911
eV/atom
校正后总能量
-47.9615
eV
原始总能量
-47.9615
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.3077
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_6_spg38

分解产物

Ca5Si3 Ca(PrSi)2 PrSi

计算时间

2023-06-30 12:26:03.106663

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: agm005684526).

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 agm005684526
data_agm005684526
_cell_length_a     4.42981
_cell_length_b     7.73097
_cell_length_c     7.73097
_cell_angle_alpha  90.22345
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.75817
_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
  Ca1 Ca 0.00000 0.49679 0.99806 1.00000
  Ca2 Ca 0.00000 0.00194 0.50321 1.00000
  Ca3 Ca 0.50000 0.17753 0.82247 1.00000
  Pr1 Pr 0.50000 0.82364 0.17636 1.00000
  Pr2 Pr 0.50000 0.32255 0.32193 1.00000
  Pr3 Pr 0.50000 0.67807 0.67745 1.00000
  Si1 Si 0.00000 0.61219 0.38781 1.00000
  Si2 Si 0.00000 0.39171 0.60829 1.00000
  Si3 Si 0.00000 0.88621 0.89063 1.00000
  Si4 Si 0.00000 0.10937 0.11379 1.00000
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