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PmPu2Te3

Alexandria ALEX

Alex-ID: agm046969741 · 空间群: C2/m (#12)

基础信息

化学式
PmPu2Te3
Alex-ID
agm046969741
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
372.35
ų
晶胞参数 a
7.6667
Å
晶胞参数 b
7.6667
Å
晶胞参数 c
7.7487
Å
α 角
80.50
°
β 角
80.50
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmPu2Te3
Pm
2.00 · 16.7%
Pu
4.00 · 33.3%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0135
eV/atom
形成能
-1.1985
eV/atom
校正后总能量
-100.0608
eV
原始总能量
-100.0608
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
47.3968
总磁矩
11.6799
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

Pm3Pu5Te8 PuTe

计算时间

2024-09-25 06:12:15.361909

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: agm046969741).

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 agm046969741
data_agm046969741
_cell_length_a     7.66669
_cell_length_b     7.66669
_cell_length_c     7.74865
_cell_angle_alpha  80.50207
_cell_angle_beta   80.50207
_cell_angle_gamma  119.99609
_cell_volume       372.35087
_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
  Pm1 Pm 0.66644 0.33356 0.50000 1.00000
  Pm2 Pm 0.33356 0.66644 0.50000 1.00000
  Pu1 Pu 0.83192 0.16808 0.00000 1.00000
  Pu2 Pu 0.16808 0.83192 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.58429 0.91590 0.75242 1.00000
  Te2 Te 0.75294 0.75294 0.24653 1.00000
  Te3 Te 0.41571 0.08410 0.24758 1.00000
  Te4 Te 0.91590 0.58429 0.75242 1.00000
  Te5 Te 0.24706 0.24706 0.75347 1.00000
  Te6 Te 0.08410 0.41571 0.24758 1.00000
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