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ScS2

Alexandria ALEX

Alex-ID: agm002182002 · 空间群: I4_1md (#109)

基础信息

化学式
ScS2
Alex-ID
agm002182002
元素数
2
位点数
12
空间群
I4_1md (#109)
晶系
tetragonal
体积
303.10
ų
晶胞参数 a
8.1263
Å
晶胞参数 b
8.1264
Å
晶胞参数 c
7.3429
Å
α 角
56.54
°
β 角
56.54
°
γ 角
90.12
°

组成

元素组成(原子分数)
组成信息
化学式
ScS2
Sc
4.00 · 33.3%
S
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1245
eV/atom
形成能
-1.8881
eV/atom
校正后总能量
-81.0029
eV
原始总能量
-75.6953
eV

电子结构

间接带隙
2.1199
eV
直接带隙
2.2069
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_759_spg109

分解产物

ScS9 Sc2S3

计算时间

2018-06-18 07:43:45

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: agm002182002).

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 agm002182002
data_agm002182002
_cell_length_a     8.12628
_cell_length_b     8.12641
_cell_length_c     7.34293
_cell_angle_alpha  56.53841
_cell_angle_beta   56.54322
_cell_angle_gamma  90.12442
_cell_volume       303.10362
_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 0.48554 0.02997 0.52515 1.00000
  Sc2 Sc 0.02999 0.48558 0.02507 1.00000
  Sc3 Sc 0.48959 0.44520 0.52468 1.00000
  Sc4 Sc 0.44518 0.48952 0.02469 1.00000
  S1 S 0.40857 0.78902 0.41992 1.00000
  S2 S 0.22078 0.69648 0.05522 1.00000
  S3 S 0.22425 0.24856 0.05494 1.00000
  S4 S 0.67120 0.79086 0.42023 1.00000
  S5 S 0.24859 0.22426 0.55499 1.00000
  S6 S 0.79081 0.67120 0.92012 1.00000
  S7 S 0.78904 0.40853 0.91995 1.00000
  S8 S 0.69652 0.22078 0.55518 1.00000
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