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Sc6PS5

Alexandria ALEX

Alex-ID: agm033289072 · 空间群: C2/m (#12)

基础信息

化学式
Sc6PS5
Alex-ID
agm033289072
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
215.75
ų
晶胞参数 a
8.2872
Å
晶胞参数 b
8.2872
Å
晶胞参数 c
7.4164
Å
α 角
76.94
°
β 角
103.06
°
γ 角
154.19
°

组成

元素组成(原子分数)
组成信息
化学式
Sc6PS5
Sc
6.00 · 50.0%
P
1.00 · 8.3%
S
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0102
eV/atom
形成能
-2.1110
eV/atom
校正后总能量
-89.3688
eV
原始总能量
-86.0515
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.2843
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Sc4PS3 ScS

计算时间

2024-12-04 08:53:43

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: agm033289072).

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 agm033289072
data_agm033289072
_cell_length_a     8.28717
_cell_length_b     8.28717
_cell_length_c     7.41639
_cell_angle_alpha  76.94169
_cell_angle_beta   103.05831
_cell_angle_gamma  154.18614
_cell_volume       215.74928
_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 0.33729 0.66271 0.91649 1.00000
  Sc2 Sc 0.66663 0.33337 0.58051 1.00000
  Sc3 Sc 0.66271 0.33729 0.08351 1.00000
  Sc4 Sc 0.00077 0.99923 0.24272 1.00000
  Sc5 Sc 0.99923 0.00077 0.75728 1.00000
  Sc6 Sc 0.33337 0.66663 0.41949 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  S1 S 0.83232 0.16768 0.66569 1.00000
  S2 S 0.16768 0.83232 0.33431 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.83204 0.16796 0.16709 1.00000
  S5 S 0.16796 0.83204 0.83291 1.00000
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