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TbSm3(YS3)2

Alexandria ALEX

Alex-ID: agm034991890 · 空间群: C2/m (#12)

基础信息

化学式
TbSm3(YS3)2
Alex-ID
agm034991890
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
264.42
ų
晶胞参数 a
8.8570
Å
晶胞参数 b
8.8570
Å
晶胞参数 c
7.9508
Å
α 角
77.14
°
β 角
102.86
°
γ 角
154.19
°

组成

元素组成(原子分数)
组成信息
化学式
TbSm3(YS3)2
Tb
1.00 · 8.3%
Sm
3.00 · 25.0%
Y
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0058
eV/atom
形成能
-2.3475
eV/atom
校正后总能量
-84.6634
eV
原始总能量
-80.6827
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0215
eV
费米能级态密度
5.6809
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_498_spg12

分解产物

SmYS2 Tb4SmS5 TbSm4S5

计算时间

2025-01-19 10:02:28

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: agm034991890).

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 agm034991890
data_agm034991890
_cell_length_a     8.85702
_cell_length_b     8.85702
_cell_length_c     7.95079
_cell_angle_alpha  77.13990
_cell_angle_beta   102.86010
_cell_angle_gamma  154.18592
_cell_volume       264.42240
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.83448 0.16552 0.16511 1.00000
  Sm3 Sm 0.16552 0.83448 0.83489 1.00000
  Y1 Y 0.16720 0.83280 0.33206 1.00000
  Y2 Y 0.83280 0.16720 0.66794 1.00000
  S1 S 0.66661 0.33339 0.57759 1.00000
  S2 S 0.33263 0.66737 0.90985 1.00000
  S3 S 0.33339 0.66661 0.42241 1.00000
  S4 S 0.99705 0.00295 0.74292 1.00000
  S5 S 0.00295 0.99705 0.25708 1.00000
  S6 S 0.66737 0.33263 0.09015 1.00000
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