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NdPu3Te4

Alexandria ALEX

Alex-ID: agm047079062 · 空间群: P2/c (#13)

基础信息

化学式
NdPu3Te4
Alex-ID
agm047079062
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
498.91
ų
晶胞参数 a
8.9125
Å
晶胞参数 b
7.7013
Å
晶胞参数 c
7.7125
Å
α 角
70.47
°
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
NdPu3Te4
Nd
2.00 · 12.5%
Pu
6.00 · 37.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0007
eV/atom
形成能
-1.1819
eV/atom
校正后总能量
-139.5796
eV
原始总能量
-139.5796
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
66.5524
总磁矩
-35.4091
μB

其他信息

原型 ID

AB3C4_13_spg13

分解产物

NdPu4Te5 NdPu2Te3

计算时间

2024-10-15 19:42:50.580952

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: agm047079062).

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 agm047079062
data_agm047079062
_cell_length_a     8.91248
_cell_length_b     7.70126
_cell_length_c     7.71254
_cell_angle_alpha  70.46945
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       498.90957
_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
  Nd1 Nd 0.12339 0.75000 0.50000 1.00000
  Nd2 Nd 0.87661 0.25000 0.50000 1.00000
  Pu1 Pu 0.62557 0.75000 0.50000 1.00000
  Pu2 Pu 0.37443 0.25000 0.50000 1.00000
  Pu3 Pu 0.37500 0.75000 0.00000 1.00000
  Pu4 Pu 0.87575 0.75000 0.00000 1.00000
  Pu5 Pu 0.62500 0.25000 0.00000 1.00000
  Pu6 Pu 0.12425 0.25000 0.00000 1.00000
  Te1 Te 0.37701 0.49770 0.75174 1.00000
  Te2 Te 0.12763 0.00015 0.75467 1.00000
  Te3 Te 0.62299 0.99770 0.75174 1.00000
  Te4 Te 0.87237 0.50015 0.75467 1.00000
  Te5 Te 0.12763 0.49985 0.24533 1.00000
  Te6 Te 0.37701 0.00230 0.24826 1.00000
  Te7 Te 0.87237 0.99985 0.24533 1.00000
  Te8 Te 0.62299 0.50230 0.24826 1.00000
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