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Tb3Y3S8

Alexandria ALEX

Alex-ID: agm009908587 · 空间群: C2 (#5)

基础信息

化学式
Tb3Y3S8
Alex-ID
agm009908587
元素数
3
位点数
14
空间群
C2 (#5)
晶系
monoclinic
体积
298.75
ų
晶胞参数 a
7.3033
Å
晶胞参数 b
7.3033
Å
晶胞参数 c
8.0439
Å
α 角
56.56
°
β 角
56.56
°
γ 角
72.26
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Y3S8
Tb
3.00 · 21.4%
Y
3.00 · 21.4%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0771
eV/atom
形成能
-2.3875
eV/atom
校正后总能量
-99.7301
eV
原始总能量
-94.4224
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
5.3798
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_124_spg12

分解产物

Y3S4 Tb5S6 Y2S3

计算时间

2024-05-05 19:58:35.496264

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: agm009908587).

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 agm009908587
data_agm009908587
_cell_length_a     7.30333
_cell_length_b     7.30333
_cell_length_c     8.04388
_cell_angle_alpha  56.55930
_cell_angle_beta   56.55930
_cell_angle_gamma  72.26289
_cell_volume       298.75429
_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 0.16621 0.83379 0.50000 1.00000
  Tb2 Tb 0.75053 0.74974 0.37480 1.00000
  Tb3 Tb 0.25026 0.24947 0.62520 1.00000
  Y1 Y 0.66741 0.16804 0.83251 1.00000
  Y2 Y 0.33223 0.66777 0.00000 1.00000
  Y3 Y 0.83196 0.33259 0.16749 1.00000
  S1 S 0.49457 0.12870 0.25380 1.00000
  S2 S 0.99275 0.87069 0.88378 1.00000
  S3 S 0.12931 0.00725 0.11622 1.00000
  S4 S 0.00675 0.37001 0.37592 1.00000
  S5 S 0.50538 0.62864 0.24783 1.00000
  S6 S 0.87130 0.50543 0.74620 1.00000
  S7 S 0.62999 0.99325 0.62408 1.00000
  S8 S 0.37136 0.49462 0.75217 1.00000
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