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La2Nd3PuTe6

Alexandria ALEX

Alex-ID: agm004615992 · 空间群: C2/m (#12)

基础信息

化学式
La2Nd3PuTe6
Alex-ID
agm004615992
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
390.84
ų
晶胞参数 a
4.5042
Å
晶胞参数 b
9.0569
Å
晶胞参数 c
10.0954
Å
α 角
102.87
°
β 角
102.89
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La2Nd3PuTe6
La
2.00 · 16.7%
Nd
3.00 · 25.0%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-1.4351
eV/atom
校正后总能量
-74.5748
eV
原始总能量
-74.5748
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
14.7715
总磁矩
5.9844
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Nd2PuTe3 La3NdTe4 NdTe

计算时间

2022-06-30 11:19:00.179524

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: agm004615992).

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 agm004615992
data_agm004615992
_cell_length_a     4.50421
_cell_length_b     9.05692
_cell_length_c     10.09543
_cell_angle_alpha  102.86933
_cell_angle_beta   102.89009
_cell_angle_gamma  90.00000
_cell_volume       390.83741
_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
  La1 La 0.83478 0.66803 0.66957 1.00000
  La2 La 0.16522 0.33197 0.33043 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83119 0.16399 0.66238 1.00000
  Nd3 Nd 0.16881 0.83601 0.33762 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33575 0.92062 0.67150 1.00000
  Te2 Te 0.66606 0.58673 0.33212 1.00000
  Te3 Te 0.66425 0.07938 0.32850 1.00000
  Te4 Te 0.99746 0.24479 0.99492 1.00000
  Te5 Te 0.00254 0.75521 0.00508 1.00000
  Te6 Te 0.33394 0.41327 0.66788 1.00000
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