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Sm3Tl4CrS8

Alexandria ALEX

Alex-ID: agm004728702 · 空间群: R-3m (#166)

基础信息

化学式
Sm3Tl4CrS8
Alex-ID
agm004728702
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
416.53
ų
晶胞参数 a
8.0035
Å
晶胞参数 b
8.8167
Å
晶胞参数 c
8.0042
Å
α 角
117.01
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Tl4CrS8
Sm
3.00 · 18.8%
Tl
4.00 · 25.0%
Cr
1.00 · 6.3%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0705
eV/atom
形成能
-1.5103
eV/atom
校正后总能量
-90.4437
eV
原始总能量
-85.1360
eV

电子结构

间接带隙
0.1128
eV
直接带隙
0.2481
eV
费米能级态密度
0.1489
总磁矩
3.0052
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

TlCr3S5 Sm(TlS)3 SmTlS2

计算时间

2023-02-05 12:46:10.675462

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: agm004728702).

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 agm004728702
data_agm004728702
_cell_length_a     8.00351
_cell_length_b     8.81672
_cell_length_c     8.00418
_cell_angle_alpha  117.00516
_cell_angle_beta   119.99724
_cell_angle_gamma  90.00000
_cell_volume       416.53229
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  S1 S 0.21614 0.69132 0.97521 1.00000
  S2 S 0.21617 0.69134 0.43234 1.00000
  S3 S 0.26455 0.29370 0.52911 1.00000
  S4 S 0.75907 0.69132 0.97521 1.00000
  S5 S 0.24093 0.30868 0.02479 1.00000
  S6 S 0.73545 0.70630 0.47089 1.00000
  S7 S 0.78383 0.30866 0.56766 1.00000
  S8 S 0.78386 0.30868 0.02479 1.00000
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