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Ce5Tm3Pu4

Alexandria ALEX

Alex-ID: agm011947638 · 空间群: P-1 (#2)

基础信息

化学式
Ce5Tm3Pu4
Alex-ID
agm011947638
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
321.76
ų
晶胞参数 a
5.8075
Å
晶胞参数 b
6.7711
Å
晶胞参数 c
8.9030
Å
α 角
100.68
°
β 角
69.70
°
γ 角
89.74
°

组成

元素组成(原子分数)
组成信息
化学式
Ce5Tm3Pu4
Ce
5.00 · 41.7%
Tm
3.00 · 25.0%
Pu
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1249
eV/atom
形成能
0.1032
eV/atom
校正后总能量
-99.1727
eV
原始总能量
-99.1727
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
29.1815
总磁矩
-0.1992
μB

其他信息

原型 ID

A3B4C5_129_spg2

分解产物

Pu Tm Ce6Pu

计算时间

2024-06-24 11:22:20.455773

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: agm011947638).

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 agm011947638
data_agm011947638
_cell_length_a     5.80752
_cell_length_b     6.77108
_cell_length_c     8.90302
_cell_angle_alpha  100.68482
_cell_angle_beta   69.70109
_cell_angle_gamma  89.73720
_cell_volume       321.75655
_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 0.85297 0.19723 0.65548 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00174 0.74737 0.99186 1.00000
  Ce4 Ce 0.99826 0.25263 0.00814 1.00000
  Ce5 Ce 0.14703 0.80277 0.34452 1.00000
  Tm1 Tm 0.34316 0.92448 0.66862 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.65684 0.07552 0.33138 1.00000
  Pu1 Pu 0.67310 0.57087 0.33121 1.00000
  Pu2 Pu 0.83950 0.68113 0.66239 1.00000
  Pu3 Pu 0.16050 0.31887 0.33761 1.00000
  Pu4 Pu 0.32690 0.42913 0.66879 1.00000
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