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Th3U2PaN6

Alexandria ALEX

Alex-ID: agm034377651 · 空间群: C2/m (#12)

基础信息

化学式
Th3U2PaN6
Alex-ID
agm034377651
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
191.19
ų
晶胞参数 a
7.9707
Å
晶胞参数 b
7.9707
Å
晶胞参数 c
7.1333
Å
α 角
76.89
°
β 角
103.11
°
γ 角
154.29
°

组成

元素组成(原子分数)
组成信息
化学式
Th3U2PaN6
Th
3.00 · 25.0%
U
2.00 · 16.7%
Pa
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0212
eV/atom
形成能
-1.6644
eV/atom
校正后总能量
-122.0300
eV
原始总能量
-122.0300
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
12.5907
总磁矩
3.0391
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

UN Th2PaN3 Th5PaN6

计算时间

2025-02-02 12:23:13

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: agm034377651).

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 agm034377651
data_agm034377651
_cell_length_a     7.97071
_cell_length_b     7.97071
_cell_length_c     7.13334
_cell_angle_alpha  76.89263
_cell_angle_beta   103.10737
_cell_angle_gamma  154.29381
_cell_volume       191.18518
_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 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83330 0.16670 0.66655 1.00000
  Th3 Th 0.16670 0.83330 0.33345 1.00000
  U1 U 0.83210 0.16790 0.16460 1.00000
  U2 U 0.16790 0.83210 0.83540 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  N1 N 0.33796 0.66204 0.39924 1.00000
  N2 N 0.67230 0.32770 0.06882 1.00000
  N3 N 0.66204 0.33796 0.60076 1.00000
  N4 N 0.00737 0.99263 0.73718 1.00000
  N5 N 0.99263 0.00737 0.26282 1.00000
  N6 N 0.32770 0.67230 0.93118 1.00000
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