导航

HEAS Data Platform · 材料科学计算数据库

Ce3Er(PuTe2)4

Alexandria ALEX

Alex-ID: agm048797166 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ce3Er(PuTe2)4
Alex-ID
agm048797166
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
496.91
ų
晶胞参数 a
8.8960
Å
晶胞参数 b
8.8960
Å
晶胞参数 c
8.8960
Å
α 角
59.92
°
β 角
59.92
°
γ 角
59.92
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3Er(PuTe2)4
Ce
3.00 · 18.8%
Er
1.00 · 6.3%
Pu
4.00 · 25.0%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0124
eV/atom
形成能
-1.2063
eV/atom
校正后总能量
-124.1258
eV
原始总能量
-124.1257
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
62.8627
总磁矩
15.2332
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Ce5PuTe6 CePuTe2 ErPu2Te3

计算时间

2024-11-26 20:59:44.375405

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: agm048797166).

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 agm048797166
data_agm048797166
_cell_length_a     8.89601
_cell_length_b     8.89601
_cell_length_c     8.89601
_cell_angle_alpha  59.91991
_cell_angle_beta   59.91991
_cell_angle_gamma  59.91991
_cell_volume       496.91425
_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 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.74694 0.25658 0.74694 1.00000
  Te2 Te 0.74694 0.74694 0.25658 1.00000
  Te3 Te 0.74783 0.74783 0.74783 1.00000
  Te4 Te 0.25658 0.74694 0.74694 1.00000
  Te5 Te 0.74342 0.25306 0.25306 1.00000
  Te6 Te 0.25217 0.25217 0.25217 1.00000
  Te7 Te 0.25306 0.25306 0.74342 1.00000
  Te8 Te 0.25306 0.74342 0.25306 1.00000
获取直接链接