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Tb2UNiS5

Alexandria ALEX

Alex-ID: agm005158674 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Tb2UNiS5
Alex-ID
agm005158674
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
360.19
ų
晶胞参数 a
3.7467
Å
晶胞参数 b
8.4048
Å
晶胞参数 c
11.7333
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.88
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2UNiS5
Tb
4.00 · 22.2%
U
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0906
eV/atom
形成能
-1.9284
eV/atom
校正后总能量
-128.6590
eV
原始总能量
-122.0244
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
13.4306
总磁矩
3.6780
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Tb2S3 UNiS2

计算时间

2023-01-19 13:53:29.042948

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: agm005158674).

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 agm005158674
data_agm005158674
_cell_length_a     3.74672
_cell_length_b     8.40483
_cell_length_c     11.73334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.87887
_cell_volume       360.19354
_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 0.89253 0.78507 0.85016 1.00000
  Tb2 Tb 0.11540 0.23081 0.69353 1.00000
  Tb3 Tb 0.10747 0.21493 0.35016 1.00000
  Tb4 Tb 0.88460 0.76919 0.19353 1.00000
  U1 U 0.82521 0.65041 0.52731 1.00000
  U2 U 0.17479 0.34959 0.02731 1.00000
  Ni1 Ni 0.55214 0.10429 0.91928 1.00000
  Ni2 Ni 0.44786 0.89571 0.41928 1.00000
  S1 S 0.34201 0.68402 0.01991 1.00000
  S2 S 0.68161 0.36322 0.85905 1.00000
  S3 S 0.49508 0.99017 0.74685 1.00000
  S4 S 0.30279 0.60559 0.69522 1.00000
  S5 S 0.98494 0.96989 0.51266 1.00000
  S6 S 0.65799 0.31598 0.51991 1.00000
  S7 S 0.31839 0.63678 0.35905 1.00000
  S8 S 0.50492 0.00983 0.24685 1.00000
  S9 S 0.69721 0.39441 0.19522 1.00000
  S10 S 0.01506 0.03011 0.01266 1.00000
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