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TbU2As3

Alexandria ALEX

Alex-ID: agm018990899 · 空间群: C2/m (#12)

基础信息

化学式
TbU2As3
Alex-ID
agm018990899
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
292.89
ų
晶胞参数 a
7.0757
Å
晶胞参数 b
7.0757
Å
晶胞参数 c
7.1615
Å
α 角
80.53
°
β 角
99.47
°
γ 角
59.91
°

组成

元素组成(原子分数)
组成信息
化学式
TbU2As3
Tb
2.00 · 16.7%
U
4.00 · 33.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0014
eV/atom
形成能
-0.9978
eV/atom
校正后总能量
-94.2884
eV
原始总能量
-94.2884
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
18.9865
总磁矩
9.9858
μB

其他信息

原型 ID

AB2C3_144_spg12

分解产物

TbU3As4 TbUAs2

计算时间

2025-04-15 04:14:36

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: agm018990899).

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 agm018990899
data_agm018990899
_cell_length_a     7.07567
_cell_length_b     7.07567
_cell_length_c     7.16152
_cell_angle_alpha  80.52993
_cell_angle_beta   99.47007
_cell_angle_gamma  59.90865
_cell_volume       292.89439
_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
  Tb1 Tb 0.66668 0.66668 0.00000 1.00000
  Tb2 Tb 0.33332 0.33332 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  U3 U 0.83259 0.83259 0.50000 1.00000
  U4 U 0.16741 0.16741 0.50000 1.00000
  As1 As 0.75268 0.24732 0.25115 1.00000
  As2 As 0.24732 0.75268 0.74885 1.00000
  As3 As 0.08377 0.58498 0.25149 1.00000
  As4 As 0.41502 0.91623 0.25149 1.00000
  As5 As 0.58498 0.08377 0.74851 1.00000
  As6 As 0.91623 0.41502 0.74851 1.00000
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