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Sm3DyTm3S8

Alexandria ALEX

Alex-ID: agm044652413 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sm3DyTm3S8
Alex-ID
agm044652413
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
340.27
ų
晶胞参数 a
7.8332
Å
晶胞参数 b
7.8332
Å
晶胞参数 c
7.8332
Å
α 角
60.05
°
β 角
60.05
°
γ 角
60.05
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3DyTm3S8
Sm
3.00 · 20.0%
Dy
1.00 · 6.7%
Tm
3.00 · 20.0%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0121
eV/atom
形成能
-2.3918
eV/atom
校正后总能量
-101.0858
eV
原始总能量
-95.7781
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.4569
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Dy2(TmS2)3 Sm2(TmS2)3 Sm4DyS5

计算时间

2024-08-25 00:10:22.332590

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: agm044652413).

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 agm044652413
data_agm044652413
_cell_length_a     7.83320
_cell_length_b     7.83320
_cell_length_c     7.83320
_cell_angle_alpha  60.05229
_cell_angle_beta   60.05229
_cell_angle_gamma  60.05229
_cell_volume       340.26534
_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
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25494 0.25494 0.25494 1.00000
  S2 S 0.74506 0.74506 0.74506 1.00000
  S3 S 0.74978 0.26007 0.74978 1.00000
  S4 S 0.25022 0.73993 0.25022 1.00000
  S5 S 0.74978 0.74978 0.26007 1.00000
  S6 S 0.25022 0.25022 0.73993 1.00000
  S7 S 0.26007 0.74978 0.74978 1.00000
  S8 S 0.73993 0.25022 0.25022 1.00000
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