导航

HEAS Data Platform · 材料科学计算数据库

UInH3

Alexandria ALEX

Alex-ID: agm007409201 · 空间群: P2_1/c (#14)

基础信息

化学式
UInH3
Alex-ID
agm007409201
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
229.79
ų
晶胞参数 a
4.4546
Å
晶胞参数 b
6.5512
Å
晶胞参数 c
8.6731
Å
α 角
65.21
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
UInH3
U
4.00 · 20.0%
In
4.00 · 20.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2604
eV/atom
形成能
-0.0385
eV/atom
校正后总能量
-95.8786
eV
原始总能量
-95.8786
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
19.0233
总磁矩
8.9444
μB

其他信息

原型 ID

ABC3_270_spg14

分解产物

In UH3

计算时间

2024-10-22 08:00:07.987586

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: agm007409201).

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 agm007409201
data_agm007409201
_cell_length_a     4.45461
_cell_length_b     6.55125
_cell_length_c     8.67306
_cell_angle_alpha  65.21162
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.78754
_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
  U1 U 0.24062 0.31922 0.14953 1.00000
  U2 U 0.75938 0.68078 0.85047 1.00000
  U3 U 0.74062 0.68078 0.35047 1.00000
  U4 U 0.25938 0.31922 0.64953 1.00000
  In1 In 0.74530 0.15011 0.93626 1.00000
  In2 In 0.25470 0.84989 0.06374 1.00000
  In3 In 0.24530 0.84989 0.56374 1.00000
  In4 In 0.75470 0.15011 0.43626 1.00000
  H1 H 0.10461 0.41416 0.86842 1.00000
  H2 H 0.89539 0.58584 0.13158 1.00000
  H3 H 0.60461 0.58584 0.63158 1.00000
  H4 H 0.39539 0.41416 0.36842 1.00000
  H5 H 0.74020 0.35568 0.08035 1.00000
  H6 H 0.25980 0.64432 0.91965 1.00000
  H7 H 0.24020 0.64432 0.41965 1.00000
  H8 H 0.75980 0.35568 0.58035 1.00000
  H9 H 0.01891 0.98897 0.26383 1.00000
  H10 H 0.98109 0.01103 0.73617 1.00000
  H11 H 0.51891 0.01103 0.23617 1.00000
  H12 H 0.48109 0.98897 0.76383 1.00000
获取直接链接