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Np2Te2HN

Alexandria ALEX

Alex-ID: agm007000205 · 空间群: Ibam (#72)

基础信息

化学式
Np2Te2HN
Alex-ID
agm007000205
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
238.37
ų
晶胞参数 a
8.4828
Å
晶胞参数 b
8.4828
Å
晶胞参数 c
8.4828
Å
α 角
141.21
°
β 角
141.08
°
γ 角
56.12
°

组成

元素组成(原子分数)
组成信息
化学式
Np2Te2HN
Np
4.00 · 33.3%
Te
4.00 · 33.3%
H
2.00 · 16.7%
N
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0317
eV/atom
形成能
-0.8680
eV/atom
校正后总能量
-97.1302
eV
原始总能量
-97.1302
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
31.9249
总磁矩
11.9914
μB

其他信息

原型 ID

ABC2D2_31_spg72

分解产物

NpTeH NpTe3 Np2TeN2 H3N

计算时间

2024-10-23 05:07:33.236267

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: agm007000205).

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 agm007000205
data_agm007000205
_cell_length_a     8.48276
_cell_length_b     8.48276
_cell_length_c     8.48276
_cell_angle_alpha  141.20501
_cell_angle_beta   141.08411
_cell_angle_gamma  56.11956
_cell_volume       238.37177
_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 0.42134 0.64929 0.22795 1.00000
  Np2 Np 0.92134 0.19340 0.27205 1.00000
  Np3 Np 0.07866 0.80660 0.72795 1.00000
  Np4 Np 0.57866 0.35071 0.77205 1.00000
  Te1 Te 0.32529 0.05982 0.73453 1.00000
  Te2 Te 0.67471 0.94018 0.26547 1.00000
  Te3 Te 0.17471 0.40924 0.23453 1.00000
  Te4 Te 0.82529 0.59076 0.76547 1.00000
  H1 H 0.75000 0.00000 0.75000 1.00000
  H2 H 0.25000 0.00000 0.25000 1.00000
  N1 N 0.75000 0.50000 0.25000 1.00000
  N2 N 0.25000 0.50000 0.75000 1.00000
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