导航

HEAS Data Platform · 材料科学计算数据库

Sm4TlSe2S

Alexandria ALEX

Alex-ID: agm004820752 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Sm4TlSe2S
Alex-ID
agm004820752
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
212.63
ų
晶胞参数 a
4.1461
Å
晶胞参数 b
7.3571
Å
晶胞参数 c
7.3613
Å
α 角
108.75
°
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
Sm4TlSe2S
Sm
4.00 · 50.0%
Tl
1.00 · 12.5%
Se
2.00 · 25.0%
S
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0574
eV/atom
形成能
-1.5433
eV/atom
校正后总能量
-44.7156
eV
原始总能量
-44.0521
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.0467
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Sm4TlSe3 Sm2SeS SmTl

计算时间

2022-07-19 15:43:49.826105

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: agm004820752).

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 agm004820752
data_agm004820752
_cell_length_a     4.14608
_cell_length_b     7.35712
_cell_length_c     7.36125
_cell_angle_alpha  108.74841
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.62766
_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 0.50000 0.23656 0.24242 1.00000
  Sm2 Sm 0.50000 0.76344 0.75758 1.00000
  Sm3 Sm 0.00000 0.23623 0.74237 1.00000
  Sm4 Sm 0.00000 0.76377 0.25763 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
获取直接链接