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CePu(H3Pt)2

Alexandria ALEX

Alex-ID: agm007709147 · 空间群: C2/c (#15)

基础信息

化学式
CePu(H3Pt)2
Alex-ID
agm007709147
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
225.69
ų
晶胞参数 a
6.2902
Å
晶胞参数 b
6.2902
Å
晶胞参数 c
6.1503
Å
α 角
78.88
°
β 角
78.88
°
γ 角
102.79
°

组成

元素组成(原子分数)
组成信息
化学式
CePu(H3Pt)2
Ce
2.00 · 10.0%
Pu
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0302
eV/atom
形成能
-0.5309
eV/atom
校正后总能量
-114.3790
eV
原始总能量
-114.3790
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
32.9877
总磁矩
13.9450
μB

其他信息

原型 ID

ABC2D6_420_spg15

分解产物

CeH3Pt PuH3 Ce(HPt)3

计算时间

2024-05-04 03:40:50.720290

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: agm007709147).

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 agm007709147
data_agm007709147
_cell_length_a     6.29022
_cell_length_b     6.29022
_cell_length_c     6.15026
_cell_angle_alpha  78.88137
_cell_angle_beta   78.88137
_cell_angle_gamma  102.79252
_cell_volume       225.68746
_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 0.85224 0.14776 0.25000 1.00000
  Ce2 Ce 0.14776 0.85224 0.75000 1.00000
  Pu1 Pu 0.43319 0.56681 0.25000 1.00000
  Pu2 Pu 0.56681 0.43319 0.75000 1.00000
  H1 H 0.44241 0.89956 0.38331 1.00000
  H2 H 0.10044 0.55759 0.11669 1.00000
  H3 H 0.55759 0.10044 0.61669 1.00000
  H4 H 0.89956 0.44241 0.88331 1.00000
  H5 H 0.16503 0.21411 0.48457 1.00000
  H6 H 0.78589 0.83497 0.01543 1.00000
  H7 H 0.83497 0.78589 0.51543 1.00000
  H8 H 0.21411 0.16503 0.98457 1.00000
  H9 H 0.55193 0.27696 0.13013 1.00000
  H10 H 0.72304 0.44807 0.36987 1.00000
  H11 H 0.44807 0.72304 0.86987 1.00000
  H12 H 0.27696 0.55193 0.63013 1.00000
  Pt1 Pt 0.03936 0.32574 0.68931 1.00000
  Pt2 Pt 0.67426 0.96064 0.81069 1.00000
  Pt3 Pt 0.96064 0.67426 0.31069 1.00000
  Pt4 Pt 0.32574 0.03936 0.18931 1.00000
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