Sm3Y9Ge8(Se8Cl)4

Alexandria ALEX

Alex-ID: agm010657462 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sm3Y9Ge8(Se8Cl)4

Alex-ID

agm010657462

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,484.47

Å³

晶胞参数 a

9.3975

晶胞参数 b

13.1322

晶胞参数 c

13.9285

α 角

115.68

β 角

88.03

γ 角

105.70

组成

元素组成（原子分数）

组成信息

化学式

Sm3Y9Ge8(Se8Cl)4

3.00 · 5.4%

9.00 · 16.1%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

能量与稳定性

凸包上方能量

0.0617

eV/atom

形成能

-1.2179

eV/atom

校正后总能量

-294.1914

原始总能量

-294.1914

电子结构

间接带隙

1.0986

直接带隙

1.0986

费米能级态密度

-0.0136

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8D9E32_0_spg1

分解产物

GeSe2 YCl3 Sm2Se3 Y2Se3

计算时间

2024-07-18 05:49:25.747975

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: agm010657462).

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 agm010657462
data_agm010657462
_cell_length_a     9.39751
_cell_length_b     13.13218
_cell_length_c     13.92847
_cell_angle_alpha  115.68066
_cell_angle_beta   88.03178
_cell_angle_gamma  105.70329
_cell_volume       1484.47135
_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 0.69293 0.12582 0.94959 1.00000
  Sm2 Sm 0.19367 0.62668 0.45125 1.00000
  Sm3 Sm 0.91622 0.48409 0.15973 1.00000
  Y1 Y 0.41886 0.98245 0.65894 1.00000
  Y2 Y 0.30961 0.87294 0.04963 1.00000
  Y3 Y 0.81048 0.37338 0.54922 1.00000
  Y4 Y 0.07967 0.51786 0.84189 1.00000
  Y5 Y 0.58169 0.01824 0.34176 1.00000
  Y6 Y 0.28355 0.28430 0.03468 1.00000
  Y7 Y 0.78663 0.78569 0.53524 1.00000
  Y8 Y 0.71499 0.71511 0.96517 1.00000
  Y9 Y 0.21561 0.21497 0.46559 1.00000
  Ge1 Ge 0.30270 0.60810 0.09687 1.00000
  Ge2 Ge 0.80353 0.10903 0.59610 1.00000
  Ge3 Ge 0.00063 0.69489 0.70587 1.00000
  Ge4 Ge 0.49866 0.19346 0.20522 1.00000
  Ge5 Ge 0.69493 0.39047 0.90059 1.00000
  Ge6 Ge 0.19920 0.89332 0.40440 1.00000
  Ge7 Ge 0.00025 0.30581 0.29524 1.00000
  Ge8 Ge 0.49994 0.80521 0.79520 1.00000
  Se1 Se 0.25244 0.51601 0.21350 1.00000
  Se2 Se 0.74802 0.01544 0.71143 1.00000
  Se3 Se 0.59388 0.33028 0.13298 1.00000
  Se4 Se 0.09750 0.83290 0.63512 1.00000
  Se5 Se 0.75072 0.48403 0.78520 1.00000
  Se6 Se 0.25150 0.98421 0.28693 1.00000
  Se7 Se 0.40199 0.66979 0.86826 1.00000
  Se8 Se 0.90275 0.16974 0.36770 1.00000
  Se9 Se 0.09207 0.66733 0.07385 1.00000
  Se10 Se 0.59244 0.16729 0.57337 1.00000
  Se11 Se 0.11137 0.53646 0.63039 1.00000
  Se12 Se 0.61051 0.03572 0.12959 1.00000
  Se13 Se 0.90819 0.33448 0.92370 1.00000
  Se14 Se 0.41207 0.83672 0.42730 1.00000
  Se15 Se 0.88660 0.46201 0.37237 1.00000
  Se16 Se 0.38672 0.96176 0.87012 1.00000
  Se17 Se 0.30574 0.44682 0.93034 1.00000
  Se18 Se 0.81007 0.94830 0.43029 1.00000
  Se19 Se 0.75145 0.61109 0.62703 1.00000
  Se20 Se 0.24923 0.10934 0.12708 1.00000
  Se21 Se 0.68598 0.55090 0.06637 1.00000
  Se22 Se 0.19246 0.05331 0.57070 1.00000
  Se23 Se 0.25082 0.38581 0.37070 1.00000
  Se24 Se 0.75060 0.88570 0.87043 1.00000
  Se25 Se 0.50612 0.78297 0.14300 1.00000
  Se26 Se 0.00753 0.28343 0.64290 1.00000
  Se27 Se 0.03095 0.75436 0.89496 1.00000
  Se28 Se 0.53130 0.25418 0.39434 1.00000
  Se29 Se 0.49011 0.21672 0.85536 1.00000
  Se30 Se 0.99409 0.72032 0.35861 1.00000
  Se31 Se 0.97094 0.24496 0.10645 1.00000
  Se32 Se 0.47146 0.74597 0.60672 1.00000
  Cl1 Cl 0.37909 0.37870 0.62786 1.00000
  Cl2 Cl 0.87808 0.87756 0.12837 1.00000
  Cl3 Cl 0.62368 0.62208 0.37194 1.00000
  Cl4 Cl 0.11779 0.12151 0.87257 1.00000

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