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Sr3CeMgS6

Alexandria ALEX

Alex-ID: agm022022982 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
Sr3CeMgS6
Alex-ID
agm022022982
元素数
4
位点数
22
空间群
R-3c (#167)
晶系
trigonal
体积
534.50
ų
晶胞参数 a
8.1201
Å
晶胞参数 b
8.1201
Å
晶胞参数 c
8.1201
Å
α 角
91.91
°
β 角
91.91
°
γ 角
91.91
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3CeMgS6
Sr
6.00 · 27.3%
Ce
2.00 · 9.1%
Mg
2.00 · 9.1%
S
12.00 · 54.5%

能量与稳定性

凸包上方能量
0.0252
eV/atom
形成能
-2.2576
eV/atom
校正后总能量
-124.3913
eV
原始总能量
-116.4298
eV

电子结构

间接带隙
0.9202
eV
直接带隙
0.9362
eV
费米能级态密度
-0.2324
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D6_41_spg167

分解产物

SrCe2S5 SrS MgS

计算时间

2024-12-22 09:58:45

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: agm022022982).

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 agm022022982
data_agm022022982
_cell_length_a     8.12010
_cell_length_b     8.12010
_cell_length_c     8.12010
_cell_angle_alpha  91.90983
_cell_angle_beta   91.90983
_cell_angle_gamma  91.90983
_cell_volume       534.49513
_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 0.37024 0.12976 0.75000 1.00000
  Sr2 Sr 0.75000 0.37024 0.12976 1.00000
  Sr3 Sr 0.12976 0.75000 0.37024 1.00000
  Sr4 Sr 0.25000 0.62976 0.87024 1.00000
  Sr5 Sr 0.87024 0.25000 0.62976 1.00000
  Sr6 Sr 0.62976 0.87024 0.25000 1.00000
  Ce1 Ce 0.25000 0.25000 0.25000 1.00000
  Ce2 Ce 0.75000 0.75000 0.75000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  S1 S 0.19687 0.41017 0.54610 1.00000
  S2 S 0.54610 0.19687 0.41017 1.00000
  S3 S 0.41017 0.54610 0.19687 1.00000
  S4 S 0.04610 0.91017 0.69687 1.00000
  S5 S 0.69687 0.04610 0.91017 1.00000
  S6 S 0.91017 0.69687 0.04610 1.00000
  S7 S 0.80313 0.58983 0.45390 1.00000
  S8 S 0.45390 0.80313 0.58983 1.00000
  S9 S 0.58983 0.45390 0.80313 1.00000
  S10 S 0.95390 0.08983 0.30313 1.00000
  S11 S 0.30313 0.95390 0.08983 1.00000
  S12 S 0.08983 0.30313 0.95390 1.00000
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