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La4SmEr3S8

Alexandria ALEX

Alex-ID: agm004729652 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La4SmEr3S8
Alex-ID
agm004729652
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
369.87
ų
晶胞参数 a
7.9961
Å
晶胞参数 b
8.1198
Å
晶胞参数 c
7.9963
Å
α 角
119.50
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La4SmEr3S8
La
4.00 · 25.0%
Sm
1.00 · 6.3%
Er
3.00 · 18.8%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
-2.4041
eV/atom
校正后总能量
-109.6069
eV
原始总能量
-104.2992
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
8.2678
总磁矩
0.0003
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

LaSmS2 La3SmS4 La2Er3S5

计算时间

2023-02-05 17:04:34.394807

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: agm004729652).

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 agm004729652
data_agm004729652
_cell_length_a     7.99606
_cell_length_b     8.11981
_cell_length_c     7.99633
_cell_angle_alpha  119.49981
_cell_angle_beta   119.99889
_cell_angle_gamma  90.00000
_cell_volume       369.86818
_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
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24648 0.72937 0.98289 1.00000
  S2 S 0.24648 0.72938 0.49297 1.00000
  S3 S 0.25831 0.27493 0.51661 1.00000
  S4 S 0.73641 0.72937 0.98289 1.00000
  S5 S 0.26359 0.27063 0.01711 1.00000
  S6 S 0.74169 0.72507 0.48339 1.00000
  S7 S 0.75352 0.27062 0.50703 1.00000
  S8 S 0.75352 0.27063 0.01711 1.00000
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