Y4Tm2S9

Alexandria ALEX

Alex-ID: agm005641485 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Y4Tm2S9

Alex-ID

agm005641485

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

757.58

Å³

晶胞参数 a

6.8813

晶胞参数 b

6.8807

晶胞参数 c

18.4760

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Y4Tm2S9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0246

eV/atom

形成能

-2.4625

eV/atom

校正后总能量

-217.7592

原始总能量

-205.8169

电子结构

间接带隙

2.4665

直接带隙

2.6969

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

Y2S3 Tm2S3

计算时间

2023-06-17 00:59:49.115697

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: agm005641485).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005641485
data_agm005641485
_cell_length_a     6.88129
_cell_length_b     6.88074
_cell_length_c     18.47597
_cell_angle_alpha  89.99824
_cell_angle_beta   89.99910
_cell_angle_gamma  59.99672
_cell_volume       757.58048
_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 0.33336 0.33335 0.98246 1.00000
  Y2 Y 0.33332 0.33336 0.48248 1.00000
  Y3 Y 0.66664 0.66665 0.01754 1.00000
  Y4 Y 0.33306 0.33339 0.18355 1.00000
  Y5 Y 0.66668 0.66664 0.51752 1.00000
  Y6 Y 0.66643 0.66664 0.31646 1.00000
  Y7 Y 0.33357 0.33336 0.68354 1.00000
  Y8 Y 0.66694 0.66661 0.81645 1.00000
  Tm1 Tm 0.99978 0.00003 0.34913 1.00000
  Tm2 Tm 0.99979 0.00003 0.15084 1.00000
  Tm3 Tm 0.00022 0.99997 0.65087 1.00000
  Tm4 Tm 0.00021 0.99997 0.84916 1.00000
  S1 S 0.00036 0.29798 0.75003 1.00000
  S2 S 0.29833 0.70198 0.74998 1.00000
  S3 S 0.70223 0.00001 0.75001 1.00000
  S4 S 0.99964 0.70202 0.24997 1.00000
  S5 S 0.70167 0.29802 0.25002 1.00000
  S6 S 0.29777 0.99999 0.24999 1.00000
  S7 S 0.67200 0.96699 0.41655 1.00000
  S8 S 0.96695 0.36080 0.41659 1.00000
  S9 S 0.36069 0.67230 0.41660 1.00000
  S10 S 0.63900 0.03305 0.08343 1.00000
  S11 S 0.32770 0.63920 0.08341 1.00000
  S12 S 0.03302 0.32772 0.08339 1.00000
  S13 S 0.32800 0.03301 0.58345 1.00000
  S14 S 0.03305 0.63920 0.58341 1.00000
  S15 S 0.63931 0.32770 0.58340 1.00000
  S16 S 0.36100 0.96695 0.91657 1.00000
  S17 S 0.67230 0.36080 0.91659 1.00000
  S18 S 0.96698 0.67228 0.91661 1.00000

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