Sm4As2SeS

Alexandria ALEX

Alex-ID: agm036635633 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Sm4As2SeS

Alex-ID

agm036635633

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

203.10

Å³

晶胞参数 a

7.1931

晶胞参数 b

7.1931

晶胞参数 c

7.1931

α 角

131.72

β 角

131.72

γ 角

70.67

组成

元素组成（原子分数）

组成信息

化学式

Sm4As2SeS

4.00 · 50.0%

2.00 · 25.0%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0134

eV/atom

形成能

-1.8402

eV/atom

校正后总能量

-50.5328

原始总能量

-49.8693

电子结构

间接带隙

0.0000

直接带隙

0.0762

费米能级态密度

3.6242

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_933_spg8

分解产物

Sm2AsSe Sm3As2Se Sm4AsS3

计算时间

2025-02-13 10:02:56

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: agm036635633).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm036635633
data_agm036635633
_cell_length_a     7.19310
_cell_length_b     7.19310
_cell_length_c     7.19310
_cell_angle_alpha  131.72323
_cell_angle_beta   131.72323
_cell_angle_gamma  70.66651
_cell_volume       203.10306
_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
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.74408 0.74408 0.00000 1.00000
  Sm4 Sm 0.25592 0.25592 0.00000 1.00000
  As1 As 0.25000 0.75000 0.50000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000

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