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SrCr5S8

Alexandria ALEX

Alex-ID: agm006115985 · 空间群: Cm (#8)

基础信息

化学式
SrCr5S8
Alex-ID
agm006115985
元素数
3
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
259.09
ų
晶胞参数 a
3.5553
Å
晶胞参数 b
8.4077
Å
晶胞参数 c
9.2332
Å
α 角
106.61
°
β 角
101.10
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrCr5S8
Sr
1.00 · 7.1%
Cr
5.00 · 35.7%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0403
eV/atom
形成能
-1.2273
eV/atom
校正后总能量
-100.0084
eV
原始总能量
-94.7008
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
5.2821
总磁矩
15.3962
μB

其他信息

原型 ID

AB5C8_116_spg12

分解产物

Cr2S3 Sr(Cr3S4)2 SrS

计算时间

2023-08-11 08:31:29.745026

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: agm006115985).

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 agm006115985
data_agm006115985
_cell_length_a     3.55528
_cell_length_b     8.40772
_cell_length_c     9.23323
_cell_angle_alpha  106.60934
_cell_angle_beta   101.10025
_cell_angle_gamma  90.00000
_cell_volume       259.08906
_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
  Sr1 Sr 0.47143 0.51850 0.94286 1.00000
  Cr1 Cr 0.29693 0.67062 0.59385 1.00000
  Cr2 Cr 0.70463 0.33001 0.40926 1.00000
  Cr3 Cr 0.34647 0.04008 0.69294 1.00000
  Cr4 Cr 0.65730 0.95663 0.31460 1.00000
  Cr5 Cr 0.00267 0.00311 0.00533 1.00000
  S1 S 0.23634 0.14491 0.47268 1.00000
  S2 S 0.76708 0.84678 0.53417 1.00000
  S3 S 0.17249 0.48286 0.34498 1.00000
  S4 S 0.83316 0.51257 0.66632 1.00000
  S5 S 0.07809 0.80082 0.15619 1.00000
  S6 S 0.92639 0.19913 0.85279 1.00000
  S7 S 0.42642 0.85182 0.85284 1.00000
  S8 S 0.58060 0.14215 0.16120 1.00000
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