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YPu2ZnPt4

Alexandria ALEX

Alex-ID: agm039629316 · 空间群: Fmm2 (#42)

基础信息

化学式
YPu2ZnPt4
Alex-ID
agm039629316
元素数
4
位点数
8
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
170.67
ų
晶胞参数 a
6.8405
Å
晶胞参数 b
5.6442
Å
晶胞参数 c
6.5729
Å
α 角
67.61
°
β 角
49.72
°
γ 角
62.67
°

组成

元素组成(原子分数)
组成信息
化学式
YPu2ZnPt4
Y
1.00 · 12.5%
Pu
2.00 · 25.0%
Zn
1.00 · 12.5%
Pt
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1561
eV/atom
形成能
-0.7354
eV/atom
校正后总能量
-66.6401
eV
原始总能量
-66.6401
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
19.5565
总磁矩
10.2157
μB

其他信息

原型 ID

ABC2D4_41_spg42

分解产物

Pu2ZnPt3 YPt

计算时间

2024-09-13 12:42:01.465933

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: agm039629316).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm039629316
data_agm039629316
_cell_length_a     6.84053
_cell_length_b     5.64421
_cell_length_c     6.57291
_cell_angle_alpha  67.60593
_cell_angle_beta   49.71946
_cell_angle_gamma  62.67460
_cell_volume       170.66713
_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
  Y1 Y 0.92041 0.92041 0.07959 1.00000
  Pu1 Pu 0.14218 0.14218 0.35782 1.00000
  Pu2 Pu 0.64218 0.64218 0.85782 1.00000
  Zn1 Zn 0.55259 0.55259 0.44741 1.00000
  Pt1 Pt 0.41222 0.04473 0.58778 1.00000
  Pt2 Pt 0.04473 0.41222 0.95527 1.00000
  Pt3 Pt 0.60269 0.18034 0.81966 1.00000
  Pt4 Pt 0.18034 0.60269 0.39731 1.00000
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