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CePu3Pt2

Alexandria ALEX

Alex-ID: agm005605288 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
CePu3Pt2
Alex-ID
agm005605288
元素数
3
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
297.43
ų
晶胞参数 a
4.2041
Å
晶胞参数 b
7.6186
Å
晶胞参数 c
9.2862
Å
α 角
90.00
°
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
CePu3Pt2
Ce
2.00 · 16.7%
Pu
6.00 · 50.0%
Pt
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0618
eV/atom
形成能
-0.5574
eV/atom
校正后总能量
-128.9008
eV
原始总能量
-128.9008
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
47.8451
总磁矩
37.7652
μB

其他信息

原型 ID

AB2C3_208_spg26

分解产物

Ce2PuPt3 Pu4Pt3 Pu

计算时间

2023-08-29 16:48:55.444100

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: agm005605288).

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 agm005605288
data_agm005605288
_cell_length_a     4.20407
_cell_length_b     7.61864
_cell_length_c     9.28618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.43018
_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 0.50000 0.54029 0.57727 1.00000
  Ce2 Ce 0.50000 0.04029 0.42273 1.00000
  Pu1 Pu 0.00000 0.45776 0.92556 1.00000
  Pu2 Pu 0.00000 0.95776 0.07444 1.00000
  Pu3 Pu 0.50000 0.63653 0.18112 1.00000
  Pu4 Pu 0.50000 0.13653 0.81888 1.00000
  Pu5 Pu 0.00000 0.36384 0.31688 1.00000
  Pu6 Pu 0.00000 0.86384 0.68312 1.00000
  Pt1 Pt 0.50000 0.73274 0.87424 1.00000
  Pt2 Pt 0.50000 0.23274 0.12576 1.00000
  Pt3 Pt 0.00000 0.26885 0.62662 1.00000
  Pt4 Pt 0.00000 0.76885 0.37338 1.00000
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