Sc3Te3S

Alexandria ALEX

Alex-ID: agm005959331 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Sc3Te3S

Alex-ID

agm005959331

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

359.64

Å³

晶胞参数 a

3.9465

晶胞参数 b

8.0869

晶胞参数 c

11.2686

α 角

89.73

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sc3Te3S

6.00 · 42.9%

2.00 · 14.3%

能量与稳定性

凸包上方能量

0.0773

eV/atom

形成能

-1.4435

eV/atom

校正后总能量

-85.3038

原始总能量

-83.9769

电子结构

间接带隙

0.0000

直接带隙

0.0141

费米能级态密度

6.0250

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_605_spg11

分解产物

Sc2Te3 Sc5S6 Sc3Te4

计算时间

2023-08-06 19:50:17.906639

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: agm005959331).

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 agm005959331
data_agm005959331
_cell_length_a     3.94653
_cell_length_b     8.08692
_cell_length_c     11.26860
_cell_angle_alpha  89.72893
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.63601
_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
  Sc1 Sc 0.25000 0.34306 0.62530 1.00000
  Sc2 Sc 0.75000 0.65694 0.37470 1.00000
  Sc3 Sc 0.25000 0.89351 0.61732 1.00000
  Sc4 Sc 0.75000 0.10649 0.38268 1.00000
  Sc5 Sc 0.25000 0.87715 0.13468 1.00000
  Sc6 Sc 0.75000 0.12285 0.86532 1.00000
  Te1 Te 0.25000 0.37670 0.36921 1.00000
  Te2 Te 0.75000 0.62330 0.63079 1.00000
  Te3 Te 0.25000 0.85985 0.87181 1.00000
  Te4 Te 0.75000 0.14015 0.12819 1.00000
  Te5 Te 0.25000 0.37825 0.87246 1.00000
  Te6 Te 0.75000 0.62175 0.12754 1.00000
  S1 S 0.25000 0.88165 0.37989 1.00000
  S2 S 0.75000 0.11835 0.62011 1.00000

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