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HfU2As3

Alexandria ALEX

Alex-ID: agm040240489 · 空间群: Immm (#71)

基础信息

化学式
HfU2As3
Alex-ID
agm040240489
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
135.24
ų
晶胞参数 a
6.9945
Å
晶胞参数 b
6.9945
Å
晶胞参数 c
6.9945
Å
α 角
147.37
°
β 角
132.34
°
γ 角
58.96
°

组成

元素组成(原子分数)
组成信息
化学式
HfU2As3
Hf
1.00 · 16.7%
U
2.00 · 33.3%
As
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0288
eV/atom
形成能
-0.8124
eV/atom
校正后总能量
-51.3525
eV
原始总能量
-51.3525
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
11.2504
总磁矩
4.8775
μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

HfU2As3

计算时间

2025-04-13 15:06:41

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: agm040240489).

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 agm040240489
data_agm040240489
_cell_length_a     6.99454
_cell_length_b     6.99454
_cell_length_c     6.99454
_cell_angle_alpha  147.37263
_cell_angle_beta   132.33854
_cell_angle_gamma  58.95542
_cell_volume       135.23683
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.66985 0.66985 0.00000 1.00000
  U2 U 0.33015 0.33015 0.00000 1.00000
  As1 As 0.84301 0.34301 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.15699 0.65699 0.50000 1.00000
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