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U2(TlH3)3

Alexandria ALEX

Alex-ID: agm006198530 · 空间群: P-3m1 (#164)

基础信息

化学式
U2(TlH3)3
Alex-ID
agm006198530
元素数
3
位点数
14
空间群
P-3m1 (#164)
晶系
trigonal
体积
182.78
ų
晶胞参数 a
5.0458
Å
晶胞参数 b
5.0458
Å
晶胞参数 c
8.2893
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
U2(TlH3)3
H
9.00 · 64.3%
Tl
3.00 · 21.4%
U
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.4793
eV/atom
形成能
0.2437
eV/atom
校正后总能量
-55.4204
eV
原始总能量
-55.4204
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.7880
总磁矩
3.8201
μB

其他信息

原型 ID

A2B3C9_308_spg164

分解产物

U4H15 TlH3 Tl

计算时间

2023-12-21 09:57:07

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: agm006198530).

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 agm006198530
data_agm006198530
_cell_length_a     5.04585
_cell_length_b     5.04585
_cell_length_c     8.28934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       182.77598
_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
  H1 H 0.81505 0.63010 0.37880 1.00000
  H2 H 0.81505 0.18495 0.37880 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.18495 0.81505 0.62120 1.00000
  H5 H 0.63010 0.81505 0.62120 1.00000
  H6 H 0.36990 0.18495 0.37880 1.00000
  H7 H 0.18495 0.36990 0.62120 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.33333 0.66667 0.38275 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.66667 0.33333 0.61725 1.00000
  U1 U 0.33333 0.66667 0.81686 1.00000
  U2 U 0.66667 0.33333 0.18314 1.00000
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