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Th2Zr2Np5

Alexandria ALEX

Alex-ID: agm009010938 · 空间群: P-1 (#2)

基础信息

化学式
Th2Zr2Np5
Alex-ID
agm009010938
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
205.70
ų
晶胞参数 a
3.4178
Å
晶胞参数 b
5.6978
Å
晶胞参数 c
11.4370
Å
α 角
84.67
°
β 角
82.84
°
γ 角
109.82
°

组成

元素组成(原子分数)
组成信息
化学式
Th2Zr2Np5
Th
2.00 · 22.2%
Zr
2.00 · 22.2%
Np
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.2280
eV/atom
形成能
0.2280
eV/atom
校正后总能量
-94.5925
eV
原始总能量
-94.5925
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
19.1947
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_485_spg2

分解产物

Th Zr Np

计算时间

2024-03-09 06:41:21.727617

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: agm009010938).

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 agm009010938
data_agm009010938
_cell_length_a     3.41779
_cell_length_b     5.69783
_cell_length_c     11.43696
_cell_angle_alpha  84.66532
_cell_angle_beta   82.83545
_cell_angle_gamma  109.81705
_cell_volume       205.70312
_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
  Th1 Th 0.34890 0.33266 0.68520 1.00000
  Th2 Th 0.65110 0.66734 0.31480 1.00000
  Zr1 Zr 0.51972 0.84208 0.77943 1.00000
  Zr2 Zr 0.48028 0.15792 0.22057 1.00000
  Np1 Np 0.18270 0.63690 0.06682 1.00000
  Np2 Np 0.81730 0.36310 0.93318 1.00000
  Np3 Np 0.14862 0.84748 0.53084 1.00000
  Np4 Np 0.85138 0.15252 0.46916 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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