SrScCuS3

Alexandria ALEX

Alex-ID: agm019108331 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

SrScCuS3

Alex-ID

agm019108331

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

252.24

Å³

晶胞参数 a

7.9673

晶胞参数 b

3.8317

晶胞参数 c

8.5875

α 角

90.00

β 角

105.82

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrScCuS3

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0113

eV/atom

形成能

-1.9245

eV/atom

校正后总能量

-72.2205

原始总能量

-68.2397

电子结构

间接带隙

0.5523

直接带隙

0.5828

费米能级态密度

-0.0100

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_1_spg11

分解产物

SrScCuS3

计算时间

2025-03-13 01:22:14

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: agm019108331).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm019108331
data_agm019108331
_cell_length_a     7.96728
_cell_length_b     3.83175
_cell_length_c     8.58746
_cell_angle_alpha  90.00000
_cell_angle_beta   105.81559
_cell_angle_gamma  90.00000
_cell_volume       252.23866
_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 0.79913 0.25000 0.75589 1.00000
  Sr2 Sr 0.20087 0.75000 0.24411 1.00000
  Sc1 Sc 0.32464 0.25000 0.83890 1.00000
  Sc2 Sc 0.67536 0.75000 0.16110 1.00000
  Cu1 Cu 0.91307 0.25000 0.40823 1.00000
  Cu2 Cu 0.08693 0.75000 0.59177 1.00000
  S1 S 0.10930 0.75000 0.86546 1.00000
  S2 S 0.89070 0.25000 0.13454 1.00000
  S3 S 0.22958 0.25000 0.52727 1.00000
  S4 S 0.77042 0.75000 0.47273 1.00000
  S5 S 0.55098 0.75000 0.84404 1.00000
  S6 S 0.44902 0.25000 0.15596 1.00000

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