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Np3Te2P

Alexandria ALEX

Alex-ID: agm017447023 · 空间群: C2/m (#12)

基础信息

化学式
Np3Te2P
Alex-ID
agm017447023
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
327.62
ų
晶胞参数 a
7.3879
Å
晶胞参数 b
7.3879
Å
晶胞参数 c
7.3750
Å
α 角
80.34
°
β 角
99.66
°
γ 角
59.81
°

组成

元素组成(原子分数)
组成信息
化学式
Np3Te2P
Np
6.00 · 50.0%
Te
4.00 · 33.3%
P
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0720
eV/atom
形成能
-0.6695
eV/atom
校正后总能量
-109.0649
eV
原始总能量
-109.0649
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
55.0444
总磁矩
26.2413
μB

其他信息

原型 ID

AB2C3_144_spg12

分解产物

Np3Te4 Np2P NpP

计算时间

2025-04-14 06:11:47

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: agm017447023).

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 agm017447023
data_agm017447023
_cell_length_a     7.38785
_cell_length_b     7.38785
_cell_length_c     7.37501
_cell_angle_alpha  80.33726
_cell_angle_beta   99.66274
_cell_angle_gamma  59.80821
_cell_volume       327.61508
_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 0.07589 0.56735 0.72523 1.00000
  Np2 Np 0.28898 0.71102 0.28747 1.00000
  Np3 Np 0.92411 0.43265 0.27477 1.00000
  Np4 Np 0.56735 0.07589 0.27477 1.00000
  Np5 Np 0.43265 0.92411 0.72523 1.00000
  Np6 Np 0.71102 0.28898 0.71253 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.84418 0.84418 0.00000 1.00000
  Te4 Te 0.15582 0.15582 0.00000 1.00000
  P1 P 0.33020 0.33020 0.50000 1.00000
  P2 P 0.66980 0.66980 0.50000 1.00000
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