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Np2HgTe4

Alexandria ALEX

Alex-ID: agm096239280 · 空间群: P2/m (#10)

基础信息

化学式
Np2HgTe4
Alex-ID
agm096239280
元素数
3
位点数
7
空间群
P2/m (#10)
晶系
monoclinic
体积
243.72
ų
晶胞参数 a
4.4818
Å
晶胞参数 b
7.0782
Å
晶胞参数 c
7.6863
Å
α 角
88.24
°
β 角
89.98
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Np2HgTe4
Np
2.00 · 28.6%
Hg
1.00 · 14.3%
Te
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0939
eV/atom
形成能
-0.4486
eV/atom
校正后总能量
-41.9493
eV
原始总能量
-41.9493
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
22.0440
总磁矩
7.4978
μB

其他信息

原型 ID

AB2C4_111_spg111

分解产物

Hg NpTe2

计算时间

2025-04-11 14:07:38

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: agm096239280).

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 agm096239280
data_agm096239280
_cell_length_a     4.48184
_cell_length_b     7.07824
_cell_length_c     7.68630
_cell_angle_alpha  88.24440
_cell_angle_beta   89.97846
_cell_angle_gamma  89.98397
_cell_volume       243.72224
_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 0.00009 0.00043 0.99984 1.00000
  Np2 Np 0.49936 0.99965 0.49998 1.00000
  Hg1 Hg 0.00155 0.49985 0.00042 1.00000
  Te1 Te 0.50006 0.24170 0.82337 1.00000
  Te2 Te 0.99921 0.23906 0.33370 1.00000
  Te3 Te 0.99940 0.76066 0.66668 1.00000
  Te4 Te 0.50032 0.75864 0.17602 1.00000
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