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Ba2SmTlS5

Alexandria ALEX

Alex-ID: agm005159404 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2SmTlS5
Alex-ID
agm005159404
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
506.68
ų
晶胞参数 a
4.2088
Å
晶胞参数 b
9.4677
Å
晶胞参数 c
13.0419
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2SmTlS5
Ba
4.00 · 22.2%
Sm
2.00 · 11.1%
Tl
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0163
eV/atom
形成能
-1.9404
eV/atom
校正后总能量
-98.0716
eV
原始总能量
-91.4370
eV

电子结构

间接带隙
0.7941
eV
直接带隙
0.7941
eV
费米能级态密度
-0.1414
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

Sm(TlS)3 Ba(SmS2)2 BaS BaS2

计算时间

2023-01-19 13:53:24.611019

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: agm005159404).

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 agm005159404
data_agm005159404
_cell_length_a     4.20875
_cell_length_b     9.46770
_cell_length_c     13.04185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.84233
_cell_volume       506.68164
_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
  Ba1 Ba 0.86525 0.73051 0.81318 1.00000
  Ba2 Ba 0.11702 0.23405 0.68478 1.00000
  Ba3 Ba 0.13475 0.26949 0.31318 1.00000
  Ba4 Ba 0.88298 0.76595 0.18478 1.00000
  Sm1 Sm 0.78783 0.57567 0.51681 1.00000
  Sm2 Sm 0.21217 0.42433 0.01681 1.00000
  Tl1 Tl 0.54413 0.08826 0.94642 1.00000
  Tl2 Tl 0.45587 0.91174 0.44642 1.00000
  S1 S 0.35784 0.71569 0.00243 1.00000
  S2 S 0.68497 0.36993 0.87151 1.00000
  S3 S 0.49399 0.98798 0.77032 1.00000
  S4 S 0.28978 0.57955 0.65786 1.00000
  S5 S 0.94860 0.89719 0.56066 1.00000
  S6 S 0.64216 0.28431 0.50243 1.00000
  S7 S 0.31503 0.63007 0.37151 1.00000
  S8 S 0.50601 0.01202 0.27032 1.00000
  S9 S 0.71022 0.42045 0.15786 1.00000
  S10 S 0.05140 0.10281 0.06066 1.00000
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