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Ce3Al7Pt4

Alexandria ALEX

Alex-ID: agm005695793 · 空间群: C2/m (#12)

基础信息

化学式
Ce3Al7Pt4
Alex-ID
agm005695793
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
265.72
ų
晶胞参数 a
4.3176
Å
晶胞参数 b
8.1541
Å
晶胞参数 c
8.5132
Å
α 角
69.08
°
β 角
75.31
°
γ 角
74.65
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Al7Pt4
Ce
3.00 · 21.4%
Al
7.00 · 50.0%
Pt
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0172
eV/atom
形成能
-0.9383
eV/atom
校正后总能量
-81.5084
eV
原始总能量
-81.5083
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
15.8714
总磁矩
1.3415
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

Ce4(Al8Pt3)3 CeAlPt

计算时间

2023-06-29 16:10:16.913705

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: agm005695793).

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 agm005695793
data_agm005695793
_cell_length_a     4.31760
_cell_length_b     8.15412
_cell_length_c     8.51319
_cell_angle_alpha  69.07587
_cell_angle_beta   75.31035
_cell_angle_gamma  74.64792
_cell_volume       265.72168
_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 0.30893 0.18891 0.19324 1.00000
  Ce2 Ce 0.69107 0.81109 0.80676 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.31967 0.83409 0.52656 1.00000
  Al2 Al 0.49637 0.21272 0.79455 1.00000
  Al3 Al 0.84310 0.38560 0.92821 1.00000
  Al4 Al 0.68033 0.16591 0.47344 1.00000
  Al5 Al 0.15690 0.61440 0.07179 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.50363 0.78728 0.20545 1.00000
  Pt1 Pt 0.65751 0.46339 0.22160 1.00000
  Pt2 Pt 0.34249 0.53661 0.77840 1.00000
  Pt3 Pt 0.88085 0.89371 0.34459 1.00000
  Pt4 Pt 0.11915 0.10629 0.65541 1.00000
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