导航

HEAS Data Platform · 材料科学计算数据库

UHI3

Alexandria ALEX

Alex-ID: agm005754769 · 空间群: Pnma (#62)

基础信息

化学式
UHI3
Alex-ID
agm005754769
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
828.14
ų
晶胞参数 a
4.6046
Å
晶胞参数 b
16.4271
Å
晶胞参数 c
10.9485
Å
α 角
90.00
°
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
UHI3
U
4.00 · 20.0%
H
4.00 · 20.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2583
eV/atom
形成能
-0.4664
eV/atom
校正后总能量
-86.0420
eV
原始总能量
-86.0420
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0417
eV
费米能级态密度
22.9664
总磁矩
8.0000
μB

其他信息

原型 ID

ABC3_7960_spg62

分解产物

U(HI)2 UI4

计算时间

2023-07-04 05:04:40.245836

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: agm005754769).

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 agm005754769
data_agm005754769
_cell_length_a     4.60455
_cell_length_b     16.42715
_cell_length_c     10.94846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       828.13793
_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 0.25000 0.97823 0.69370 1.00000
  U2 U 0.25000 0.47823 0.80630 1.00000
  U3 U 0.75000 0.52177 0.19370 1.00000
  U4 U 0.75000 0.02177 0.30630 1.00000
  H1 H 0.75000 0.99148 0.13373 1.00000
  H2 H 0.25000 0.50852 0.63373 1.00000
  H3 H 0.75000 0.49148 0.36627 1.00000
  H4 H 0.25000 0.00852 0.86627 1.00000
  I1 I 0.25000 0.60628 0.03339 1.00000
  I2 I 0.75000 0.39372 0.96661 1.00000
  I3 I 0.25000 0.10628 0.46661 1.00000
  I4 I 0.75000 0.89372 0.53339 1.00000
  I5 I 0.25000 0.32793 0.66981 1.00000
  I6 I 0.75000 0.17207 0.16981 1.00000
  I7 I 0.25000 0.82793 0.83019 1.00000
  I8 I 0.75000 0.58582 0.71759 1.00000
  I9 I 0.25000 0.41418 0.28241 1.00000
  I10 I 0.75000 0.08582 0.78241 1.00000
  I11 I 0.75000 0.67207 0.33019 1.00000
  I12 I 0.25000 0.91418 0.21759 1.00000
获取直接链接