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Sm4SbAsSe2

Alexandria ALEX

Alex-ID: agm004822650 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Sm4SbAsSe2
Alex-ID
agm004822650
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
219.81
ų
晶胞参数 a
4.2689
Å
晶胞参数 b
7.3529
Å
晶胞参数 c
7.4320
Å
α 角
70.43
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm4SbAsSe2
Sm
4.00 · 50.0%
Sb
1.00 · 12.5%
As
1.00 · 12.5%
Se
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0226
eV/atom
形成能
-1.6005
eV/atom
校正后总能量
-47.4515
eV
原始总能量
-47.4515
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
3.5877
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Sm3AsSe2 Sm4Sb3Se Sm2AsSe

计算时间

2022-07-13 08:47:25.203047

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: agm004822650).

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 agm004822650
data_agm004822650
_cell_length_a     4.26889
_cell_length_b     7.35287
_cell_length_c     7.43199
_cell_angle_alpha  70.43373
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       219.80888
_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 0.75377 0.73699 1.00000
  Sm2 Sm 1.00000 0.24623 0.26300 1.00000
  Sm3 Sm 0.50000 0.74522 0.26217 1.00000
  Sm4 Sm 0.50000 0.25478 0.73783 1.00000
  Sb1 Sb 0.50000 0.50000 1.00000 1.00000
  As1 As 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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