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TbUAsS2

Alexandria ALEX

Alex-ID: agm005015481 · 空间群: I4mm (#107)

基础信息

化学式
TbUAsS2
Alex-ID
agm005015481
元素数
4
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
117.88
ų
晶胞参数 a
4.1877
Å
晶胞参数 b
4.1877
Å
晶胞参数 c
7.3450
Å
α 角
106.56
°
β 角
106.56
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbUAsS2
Tb
1.00 · 20.0%
U
1.00 · 20.0%
As
1.00 · 20.0%
S
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.5299
eV/atom
形成能
-1.2779
eV/atom
校正后总能量
-35.2145
eV
原始总能量
-33.8876
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
8.4773
总磁矩
2.0023
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

U2S3 UAsS Tb2S3 U3As4

计算时间

2022-08-04 20:05:59.785641

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: agm005015481).

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 agm005015481
data_agm005015481
_cell_length_a     4.18772
_cell_length_b     4.18772
_cell_length_c     7.34502
_cell_angle_alpha  106.56315
_cell_angle_beta   106.56315
_cell_angle_gamma  90.00000
_cell_volume       117.87795
_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 0.87108 0.87108 0.74216 1.00000
  U1 U 0.12372 0.12372 0.24743 1.00000
  As1 As 0.51097 0.51097 0.02194 1.00000
  S1 S 0.74712 0.24712 0.49423 1.00000
  S2 S 0.24712 0.74712 0.49423 1.00000
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