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Y5Tl2SO

Alexandria ALEX

Alex-ID: agm005150147 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Y5Tl2SO
Alex-ID
agm005150147
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
459.44
ų
晶胞参数 a
3.9256
Å
晶胞参数 b
9.1827
Å
晶胞参数 c
13.0468
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.34
°

组成

元素组成(原子分数)
组成信息
化学式
Y5Tl2SO
Y
10.00 · 55.6%
Tl
4.00 · 22.2%
S
2.00 · 11.1%
O
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0569
eV/atom
形成能
-1.4297
eV/atom
校正后总能量
-118.0017
eV
原始总能量
-115.2702
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
12.6385
总磁矩
0.0243
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Y4TlS2 Y5Tl3S Y Y2O3

计算时间

2023-01-17 19:04:28.082501

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: agm005150147).

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 agm005150147
data_agm005150147
_cell_length_a     3.92558
_cell_length_b     9.18275
_cell_length_c     13.04679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.34205
_cell_volume       459.43622
_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
  Y1 Y 0.34193 0.68386 0.01179 1.00000
  Y2 Y 0.67812 0.35624 0.87647 1.00000
  Y3 Y 0.49438 0.98876 0.78119 1.00000
  Y4 Y 0.29490 0.58980 0.66644 1.00000
  Y5 Y 0.96314 0.92628 0.51749 1.00000
  Y6 Y 0.65807 0.31614 0.51179 1.00000
  Y7 Y 0.32188 0.64376 0.37647 1.00000
  Y8 Y 0.50562 0.01124 0.28119 1.00000
  Y9 Y 0.70510 0.41020 0.16644 1.00000
  Y10 Y 0.03686 0.07372 0.01749 1.00000
  Tl1 Tl 0.86246 0.72493 0.82894 1.00000
  Tl2 Tl 0.11620 0.23240 0.68942 1.00000
  Tl3 Tl 0.13754 0.27507 0.32894 1.00000
  Tl4 Tl 0.88380 0.76760 0.18942 1.00000
  S1 S 0.80907 0.61814 0.52094 1.00000
  S2 S 0.19093 0.38186 0.02094 1.00000
  O1 O 0.55009 0.10019 0.93129 1.00000
  O2 O 0.44991 0.89981 0.43129 1.00000
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