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ScCr2GeS6

Alexandria ALEX

Alex-ID: agm004947367 · 空间群: R3 (#146)

基础信息

化学式
ScCr2GeS6
Alex-ID
agm004947367
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
185.89
ų
晶胞参数 a
6.2245
Å
晶胞参数 b
6.2246
Å
晶胞参数 c
6.6034
Å
α 角
61.88
°
β 角
61.89
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScCr2GeS6
Sc
1.00 · 10.0%
Cr
2.00 · 20.0%
Ge
1.00 · 10.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0942
eV/atom
形成能
-1.2153
eV/atom
校正后总能量
-67.1132
eV
原始总能量
-63.1325
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1829
eV
费米能级态密度
1.1540
总磁矩
5.1643
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Sc2S3 CrS2 Ge GeS

计算时间

2022-08-03 01:37:38.945423

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: agm004947367).

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 agm004947367
data_agm004947367
_cell_length_a     6.22447
_cell_length_b     6.22456
_cell_length_c     6.60342
_cell_angle_alpha  61.88291
_cell_angle_beta   61.88685
_cell_angle_gamma  59.99947
_cell_volume       185.89405
_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 0.81602 0.81610 0.55184 1.00000
  Cr1 Cr 0.51332 0.51325 0.46012 1.00000
  Cr2 Cr 0.01059 0.01059 0.96830 1.00000
  Ge1 Ge 0.31697 0.31708 0.04879 1.00000
  S1 S 0.62380 0.23790 0.24328 1.00000
  S2 S 0.23786 0.89505 0.24336 1.00000
  S3 S 0.89506 0.62373 0.24334 1.00000
  S4 S 0.38744 0.73277 0.75202 1.00000
  S5 S 0.73273 0.12773 0.75213 1.00000
  S6 S 0.12780 0.38740 0.75201 1.00000
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