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Ce2YPuTe4

Alexandria ALEX

Alex-ID: agm034201291 · 空间群: P2/m (#10)

基础信息

化学式
Ce2YPuTe4
Alex-ID
agm034201291
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
248.67
ų
晶胞参数 a
4.4189
Å
晶胞参数 b
7.6850
Å
晶胞参数 c
7.7503
Å
α 角
70.88
°
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
Ce2YPuTe4
Ce
2.00 · 25.0%
Y
1.00 · 12.5%
Pu
1.00 · 12.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0023
eV/atom
形成能
-1.2949
eV/atom
校正后总能量
-55.5889
eV
原始总能量
-55.5889
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
24.4609
总磁矩
8.3496
μB

其他信息

原型 ID

ABC2D4_222_spg10

分解产物

Ce4YTe5 YPuTe2 Ce5PuTe6

计算时间

2024-10-26 08:12:00.203194

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: agm034201291).

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 agm034201291
data_agm034201291
_cell_length_a     4.41893
_cell_length_b     7.68499
_cell_length_c     7.75029
_cell_angle_alpha  70.87762
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.67270
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.74940 0.25777 1.00000
  Te2 Te 0.50000 0.25060 0.74223 1.00000
  Te3 Te 0.00000 0.75493 0.74110 1.00000
  Te4 Te 0.00000 0.24507 0.25890 1.00000
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