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Tb3Sm2YS6

Alexandria ALEX

Alex-ID: agm035498461 · 空间群: C2/m (#12)

基础信息

化学式
Tb3Sm2YS6
Alex-ID
agm035498461
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
262.13
ų
晶胞参数 a
8.8338
Å
晶胞参数 b
8.8338
Å
晶胞参数 c
7.9184
Å
α 角
77.04
°
β 角
102.96
°
γ 角
154.16
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Sm2YS6
Tb
3.00 · 25.0%
Sm
2.00 · 16.7%
Y
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0067
eV/atom
形成能
-2.3462
eV/atom
校正后总能量
-82.7258
eV
原始总能量
-78.7451
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0219
eV
费米能级态密度
5.5385
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

SmYS2 Tb4SmS5 TbSm4S5

计算时间

2025-01-25 07:36:43

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: agm035498461).

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 agm035498461
data_agm035498461
_cell_length_a     8.83380
_cell_length_b     8.83380
_cell_length_c     7.91837
_cell_angle_alpha  77.03649
_cell_angle_beta   102.96351
_cell_angle_gamma  154.15655
_cell_volume       262.12771
_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
  Tb2 Tb 0.83198 0.16802 0.16710 1.00000
  Tb3 Tb 0.16802 0.83198 0.83290 1.00000
  Sm1 Sm 0.83272 0.16728 0.66553 1.00000
  Sm2 Sm 0.16728 0.83272 0.33447 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33428 0.66572 0.92251 1.00000
  S2 S 0.66464 0.33536 0.58745 1.00000
  S3 S 0.66572 0.33428 0.07749 1.00000
  S4 S 0.99788 0.00212 0.24809 1.00000
  S5 S 0.00212 0.99788 0.75191 1.00000
  S6 S 0.33536 0.66464 0.41255 1.00000
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