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Ce6PrPt8

Alexandria ALEX

Alex-ID: agm072934472 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ce6PrPt8
Alex-ID
agm072934472
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
358.09
ų
晶胞参数 a
7.4523
Å
晶胞参数 b
7.4523
Å
晶胞参数 c
7.4523
Å
α 角
70.89
°
β 角
70.89
°
γ 角
70.89
°

组成

元素组成（原子分数）
组成信息
化学式
Ce6PrPt8
Ce
6.00 · 40.0%
Pr
1.00 · 6.7%
Pt
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.2089
eV/atom
形成能
-0.8687
eV/atom
校正后总能量
-102.1212
eV
原始总能量
-102.1212
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
31.0131
总磁矩
3.6388
μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

Ce3Pt4 PrPt CePt

计算时间

2024-10-05 15:16:26.385483

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: agm072934472).

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 agm072934472
data_agm072934472
_cell_length_a     7.45232
_cell_length_b     7.45232
_cell_length_c     7.45232
_cell_angle_alpha  70.88699
_cell_angle_beta   70.88699
_cell_angle_gamma  70.88699
_cell_volume       358.08892
_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
  Ce1 Ce 0.14330 0.65815 0.41849 1.00000
  Ce2 Ce 0.41849 0.14330 0.65815 1.00000
  Ce3 Ce 0.65815 0.41849 0.14330 1.00000
  Ce4 Ce 0.85670 0.34185 0.58151 1.00000
  Ce5 Ce 0.58151 0.85670 0.34185 1.00000
  Ce6 Ce 0.34185 0.58151 0.85670 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.29121 0.29121 0.29121 1.00000
  Pt2 Pt 0.70879 0.70879 0.70879 1.00000
  Pt3 Pt 0.82825 0.05183 0.41795 1.00000
  Pt4 Pt 0.41795 0.82825 0.05183 1.00000
  Pt5 Pt 0.05183 0.41795 0.82825 1.00000
  Pt6 Pt 0.17175 0.94817 0.58205 1.00000
  Pt7 Pt 0.58205 0.17175 0.94817 1.00000
  Pt8 Pt 0.94817 0.58205 0.17175 1.00000
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