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Ca2Pu2Pt3

Alexandria ALEX

Alex-ID: agm009159367 · 空间群: I2_13 (#199)

基础信息

化学式
Ca2Pu2Pt3
Alex-ID
agm009159367
元素数
3
位点数
14
空间群
I2_13 (#199)
晶系
cubic
体积
331.42
ų
晶胞参数 a
7.5509
Å
晶胞参数 b
7.5509
Å
晶胞参数 c
7.5509
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Pu2Pt3
Ca
4.00 · 28.6%
Pu
4.00 · 28.6%
Pt
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0229
eV/atom
形成能
-0.7695
eV/atom
校正后总能量
-112.6370
eV
原始总能量
-112.6370
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
33.7232
总磁矩
21.8742
μB

其他信息

原型 ID

A2B2C3_92_spg199

分解产物

Ca2Pu3Pt4 Ca3Pt2 Ca7Pt3

计算时间

2024-10-03 05:01:34.004835

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: agm009159367).

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 agm009159367
data_agm009159367
_cell_length_a     7.55092
_cell_length_b     7.55092
_cell_length_c     7.55092
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       331.41901
_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 0.14472 0.50000 0.00000 1.00000
  Ca2 Ca 0.35528 0.35528 0.35528 1.00000
  Ca3 Ca 0.00000 0.14472 0.50000 1.00000
  Ca4 Ca 0.50000 0.00000 0.14472 1.00000
  Pu1 Pu 0.86254 0.86254 0.86254 1.00000
  Pu2 Pu 0.63746 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.63746 0.50000 1.00000
  Pu4 Pu 0.50000 0.00000 0.63746 1.00000
  Pt1 Pt 0.75000 0.38808 0.63808 1.00000
  Pt2 Pt 0.25000 0.11192 0.86192 1.00000
  Pt3 Pt 0.11192 0.86192 0.25000 1.00000
  Pt4 Pt 0.38808 0.63808 0.75000 1.00000
  Pt5 Pt 0.63808 0.75000 0.38808 1.00000
  Pt6 Pt 0.86192 0.25000 0.11192 1.00000
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