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AcU(ZnH3)2

Alexandria ALEX

Alex-ID: agm007733802 · 空间群: C2/c (#15)

基础信息

化学式
AcU(ZnH3)2
Alex-ID
agm007733802
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
231.65
ų
晶胞参数 a
6.4028
Å
晶胞参数 b
6.4028
Å
晶胞参数 c
6.2951
Å
α 角
75.56
°
β 角
75.56
°
γ 角
102.08
°

组成

元素组成(原子分数)
组成信息
化学式
AcU(ZnH3)2
Ac
2.00 · 10.0%
U
2.00 · 10.0%
Zn
4.00 · 20.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1142
eV/atom
形成能
-0.3018
eV/atom
校正后总能量
-80.8199
eV
原始总能量
-80.8199
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
11.1855
总磁矩
5.2909
μB

其他信息

原型 ID

ABC2D6_483_spg15

分解产物

AcZn13 U4H15 AcH3 UH3

计算时间

2024-02-08 14:15:45

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: agm007733802).

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 agm007733802
data_agm007733802
_cell_length_a     6.40283
_cell_length_b     6.40283
_cell_length_c     6.29514
_cell_angle_alpha  75.55522
_cell_angle_beta   75.55522
_cell_angle_gamma  102.08253
_cell_volume       231.65028
_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
  Ac1 Ac 0.16250 0.83750 0.25000 1.00000
  Ac2 Ac 0.83750 0.16250 0.75000 1.00000
  U1 U 0.54918 0.45082 0.25000 1.00000
  U2 U 0.45082 0.54918 0.75000 1.00000
  Zn1 Zn 0.99677 0.67470 0.85352 1.00000
  Zn2 Zn 0.32530 0.00323 0.64648 1.00000
  Zn3 Zn 0.00323 0.32530 0.14648 1.00000
  Zn4 Zn 0.67470 0.99677 0.35352 1.00000
  H1 H 0.47896 0.22816 0.02108 1.00000
  H2 H 0.77184 0.52104 0.47892 1.00000
  H3 H 0.52104 0.77184 0.97892 1.00000
  H4 H 0.22816 0.47896 0.52108 1.00000
  H5 H 0.84934 0.77867 0.06953 1.00000
  H6 H 0.22133 0.15066 0.43047 1.00000
  H7 H 0.15066 0.22133 0.93047 1.00000
  H8 H 0.77867 0.84934 0.56953 1.00000
  H9 H 0.50758 0.73686 0.37237 1.00000
  H10 H 0.26314 0.49242 0.12763 1.00000
  H11 H 0.49242 0.26314 0.62763 1.00000
  H12 H 0.73686 0.50758 0.87237 1.00000
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