导航

HEAS Data Platform · 材料科学计算数据库

Pu3TeCl3

Alexandria ALEX

Alex-ID: agm003548972 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Pu3TeCl3
Alex-ID
agm003548972
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
370.89
ų
晶胞参数 a
6.4508
Å
晶胞参数 b
6.4508
Å
晶胞参数 c
10.9448
Å
α 角
72.86
°
β 角
72.86
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pu3TeCl3
Pu
6.00 · 42.9%
Te
2.00 · 14.3%
Cl
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.7891
eV/atom
形成能
-0.9243
eV/atom
校正后总能量
-112.7376
eV
原始总能量
-112.7376
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
20.8697
总磁矩
2.7034
μB

其他信息

原型 ID

AB3C3_345_spg148

分解产物

Pu2Cl5 PuTe Pu

计算时间

2022-03-23 11:24:41.852307

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: agm003548972).

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 agm003548972
data_agm003548972
_cell_length_a     6.45078
_cell_length_b     6.45078
_cell_length_c     10.94485
_cell_angle_alpha  72.86077
_cell_angle_beta   72.86077
_cell_angle_gamma  60.00000
_cell_volume       370.88667
_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
  Pu1 Pu 0.15143 0.73136 0.17562 1.00000
  Pu2 Pu 0.94158 0.15143 0.17562 1.00000
  Pu3 Pu 0.73136 0.94158 0.17562 1.00000
  Pu4 Pu 0.26864 0.05842 0.82438 1.00000
  Pu5 Pu 0.05842 0.84857 0.82438 1.00000
  Pu6 Pu 0.84857 0.26864 0.82438 1.00000
  Te1 Te 0.33335 0.33335 0.99995 1.00000
  Te2 Te 0.66665 0.66665 0.00005 1.00000
  Cl1 Cl 0.53192 0.68483 0.67518 1.00000
  Cl2 Cl 0.68483 0.10807 0.67518 1.00000
  Cl3 Cl 0.10807 0.53192 0.67518 1.00000
  Cl4 Cl 0.89193 0.46808 0.32482 1.00000
  Cl5 Cl 0.31517 0.89193 0.32482 1.00000
  Cl6 Cl 0.46808 0.31517 0.32482 1.00000
获取直接链接