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NpTlAgTe3

Alexandria ALEX

Alex-ID: agm020282948 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
NpTlAgTe3
Alex-ID
agm020282948
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
386.94
ų
晶胞参数 a
8.0238
Å
晶胞参数 b
8.0238
Å
晶胞参数 c
11.3490
Å
α 角
90.00
°
β 角
90.00
°
γ 角
148.02
°

组成

元素组成（原子分数）
组成信息
化学式
NpTlAgTe3
Np
2.00 · 16.7%
Tl
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4477
eV/atom
校正后总能量
-60.5393
eV
原始总能量
-60.5393
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0226
eV
费米能级态密度
21.7198
总磁矩
5.9900
μB

其他信息

原型 ID

ABCD3_0_spg63

分解产物

NpTlAgTe3

计算时间

2024-09-25 10:55:39.811402

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: agm020282948).

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 agm020282948
data_agm020282948
_cell_length_a     8.02379
_cell_length_b     8.02379
_cell_length_c     11.34898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.02304
_cell_volume       386.94202
_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
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.73827 0.26173 0.75000 1.00000
  Tl2 Tl 0.26173 0.73827 0.25000 1.00000
  Ag1 Ag 0.03559 0.96441 0.75000 1.00000
  Ag2 Ag 0.96441 0.03559 0.25000 1.00000
  Te1 Te 0.86524 0.13476 0.04502 1.00000
  Te2 Te 0.13476 0.86524 0.95498 1.00000
  Te3 Te 0.13476 0.86524 0.54502 1.00000
  Te4 Te 0.86524 0.13476 0.45498 1.00000
  Te5 Te 0.42193 0.57807 0.75000 1.00000
  Te6 Te 0.57807 0.42193 0.25000 1.00000
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