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Np3TeAs2

Alexandria ALEX

Alex-ID: agm005804642 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Np3TeAs2
Alex-ID
agm005804642
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
305.14
ų
晶胞参数 a
4.7125
Å
晶胞参数 b
7.1157
Å
晶胞参数 c
9.6438
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.34
°

组成

元素组成（原子分数）
组成信息
化学式
Np3TeAs2
Np
6.00 · 50.0%
Te
2.00 · 16.7%
As
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2997
eV/atom
形成能
-0.3751
eV/atom
校正后总能量
-107.0272
eV
原始总能量
-107.0272
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
38.9932
总磁矩
25.9773
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

Np3Te4 Np2Te NpAs

计算时间

2023-08-07 05:19:07.115405

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: agm005804642).

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 agm005804642
data_agm005804642
_cell_length_a     4.71248
_cell_length_b     7.11567
_cell_length_c     9.64380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.33764
_cell_volume       305.13636
_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 0.62927 0.25855 0.03378 1.00000
  Np2 Np 0.11523 0.23047 0.75000 1.00000
  Np3 Np 0.62927 0.25855 0.46622 1.00000
  Np4 Np 0.88477 0.76953 0.25000 1.00000
  Np5 Np 0.37073 0.74145 0.96622 1.00000
  Np6 Np 0.37073 0.74145 0.53378 1.00000
  Te1 Te 0.21980 0.43961 0.25000 1.00000
  Te2 Te 0.78020 0.56039 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.48880 0.97760 0.25000 1.00000
  As4 As 0.51120 0.02240 0.75000 1.00000
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