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NpMn3Tl3Se8

Alexandria ALEX

Alex-ID: agm045583166 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
NpMn3Tl3Se8
Alex-ID
agm045583166
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
392.90
ų
晶胞参数 a
8.8933
Å
晶胞参数 b
8.8933
Å
晶胞参数 c
8.8933
Å
α 角
51.09
°
β 角
51.09
°
γ 角
51.09
°

组成

元素组成（原子分数）
组成信息
化学式
NpMn3Tl3Se8
Np
1.00 · 6.7%
Mn
3.00 · 20.0%
Tl
3.00 · 20.0%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0079
eV/atom
形成能
-0.5697
eV/atom
校正后总能量
-84.0189
eV
原始总能量
-84.0189
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.1055
总磁矩
15.0089
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Mn3TlSe5 NpTl2Se3

计算时间

2025-02-05 14:53:46

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: agm045583166).

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 agm045583166
data_agm045583166
_cell_length_a     8.89331
_cell_length_b     8.89331
_cell_length_c     8.89331
_cell_angle_alpha  51.08786
_cell_angle_beta   51.08786
_cell_angle_gamma  51.08786
_cell_volume       392.89690
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.27313 0.27313 0.27313 1.00000
  Se2 Se 0.72687 0.72687 0.72687 1.00000
  Se3 Se 0.75875 0.75875 0.28730 1.00000
  Se4 Se 0.24125 0.24125 0.71270 1.00000
  Se5 Se 0.28730 0.75875 0.75875 1.00000
  Se6 Se 0.71270 0.24125 0.24125 1.00000
  Se7 Se 0.75875 0.28730 0.75875 1.00000
  Se8 Se 0.24125 0.71270 0.24125 1.00000
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