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LiNpTe3

Alexandria ALEX

Alex-ID: agm003717153 · 空间群: Cmmm (#65)

基础信息

化学式
LiNpTe3
Alex-ID
agm003717153
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
296.62
ų
晶胞参数 a
4.2091
Å
晶胞参数 b
9.0583
Å
晶胞参数 c
9.0586
Å
α 角
59.19
°
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
LiNpTe3
Li
2.00 · 20.0%
Np
2.00 · 20.0%
Te
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1856
eV/atom
形成能
-0.5278
eV/atom
校正后总能量
-53.8371
eV
原始总能量
-53.8371
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
21.6336
总磁矩
7.7091
μB

其他信息

原型 ID

ABC3_4845_spg65

分解产物

NpTe2 Li2Te NpTe3

计算时间

2022-04-16 04:47:43.914511

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: agm003717153).

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 agm003717153
data_agm003717153
_cell_length_a     4.20911
_cell_length_b     9.05827
_cell_length_c     9.05856
_cell_angle_alpha  59.18569
_cell_angle_beta   90.00020
_cell_angle_gamma  89.99830
_cell_volume       296.62178
_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
  Li1 Li 0.36179 0.69381 0.24670 1.00000
  Li2 Li 0.36417 0.19400 0.74672 1.00000
  Np1 Np 0.36322 0.69425 0.74635 1.00000
  Np2 Np 0.86351 0.19445 0.24609 1.00000
  Te1 Te 0.86433 0.40089 0.79817 1.00000
  Te2 Te 0.86428 0.98756 0.69463 1.00000
  Te3 Te 0.86200 0.64246 0.03971 1.00000
  Te4 Te 0.36355 0.05656 0.10901 1.00000
  Te5 Te 0.86198 0.74604 0.45300 1.00000
  Te6 Te 0.36352 0.33151 0.38399 1.00000
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