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Hf2U(PaN2)3

Alexandria ALEX

Alex-ID: agm045732780 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Hf2U(PaN2)3
Alex-ID
agm045732780
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
164.99
ų
晶胞参数 a
5.8108
Å
晶胞参数 b
5.8108
Å
晶胞参数 c
5.9724
Å
α 角
80.70
°
β 角
99.30
°
γ 角
59.86
°

组成

元素组成（原子分数）
组成信息
化学式
Hf2U(PaN2)3
Hf
2.00 · 16.7%
U
1.00 · 8.3%
Pa
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0196
eV/atom
形成能
-1.8085
eV/atom
校正后总能量
-129.1077
eV
原始总能量
-129.1077
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
8.9084
总磁矩
0.0045
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Hf4U3PaN8 Hf3UN4 PaN

计算时间

2024-12-05 13:01:04

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: agm045732780).

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 agm045732780
data_agm045732780
_cell_length_a     5.81082
_cell_length_b     5.81082
_cell_length_c     5.97237
_cell_angle_alpha  80.69559
_cell_angle_beta   99.30441
_cell_angle_gamma  59.86378
_cell_volume       164.99401
_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
  Hf1 Hf 0.33372 0.33372 0.00000 1.00000
  Hf2 Hf 0.66628 0.66628 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.16753 0.16753 0.50000 1.00000
  Pa2 Pa 0.83247 0.83247 0.50000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  N1 N 0.41586 0.92628 0.22404 1.00000
  N2 N 0.26663 0.73337 0.77733 1.00000
  N3 N 0.58414 0.07372 0.77596 1.00000
  N4 N 0.07372 0.58414 0.22404 1.00000
  N5 N 0.73337 0.26663 0.22267 1.00000
  N6 N 0.92628 0.41586 0.77596 1.00000
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