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Er3(TlS3)2

Alexandria ALEX

Alex-ID: agm005603052 · 空间群: C2/m (#12)

基础信息

化学式
Er3(TlS3)2
Alex-ID
agm005603052
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
298.08
ų
晶胞参数 a
6.8956
Å
晶胞参数 b
6.8916
Å
晶胞参数 c
7.5954
Å
α 角
81.35
°
β 角
72.51
°
γ 角
59.98
°

组成

元素组成(原子分数)
组成信息
化学式
Er3(TlS3)2
Er
3.00 · 27.3%
Tl
2.00 · 18.2%
S
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0565
eV/atom
形成能
-1.8589
eV/atom
校正后总能量
-63.6337
eV
原始总能量
-59.6529
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
4.0590
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_239_spg12

分解产物

TlS11 Er2S3 ErTlS2

计算时间

2023-06-12 23:56:52.538379

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: agm005603052).

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 agm005603052
data_agm005603052
_cell_length_a     6.89561
_cell_length_b     6.89162
_cell_length_c     7.59536
_cell_angle_alpha  81.35342
_cell_angle_beta   72.51211
_cell_angle_gamma  59.98082
_cell_volume       298.08288
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.33382 0.33237 0.00000 1.00000
  Er3 Er 0.66618 0.66763 0.00000 1.00000
  Tl1 Tl 0.16726 0.66549 0.50000 1.00000
  Tl2 Tl 0.83274 0.33451 0.50000 1.00000
  S1 S 0.40046 0.66281 0.79776 1.00000
  S2 S 0.73690 0.00000 0.79916 1.00000
  S3 S 0.06327 0.33719 0.79776 1.00000
  S4 S 0.26310 0.00000 0.20084 1.00000
  S5 S 0.59954 0.33719 0.20224 1.00000
  S6 S 0.93673 0.66281 0.20224 1.00000
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