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La8BS3Br4

Alexandria ALEX

Alex-ID: agm004714751 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La8BS3Br4
Alex-ID
agm004714751
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
442.77
ų
晶胞参数 a
8.3415
Å
晶胞参数 b
8.7854
Å
晶胞参数 c
8.3415
Å
α 角
118.34
°
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
La8BS3Br4
La
8.00 · 50.0%
B
1.00 · 6.3%
S
3.00 · 18.8%
Br
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0385
eV/atom
形成能
-1.6674
eV/atom
校正后总能量
-91.8498
eV
原始总能量
-89.8594
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
7.5928
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

La2SBr2 La4B4Br5 LaS La

计算时间

2023-02-03 00:22:23.505539

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: agm004714751).

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 agm004714751
data_agm004714751
_cell_length_a     8.34147
_cell_length_b     8.78543
_cell_length_c     8.34153
_cell_angle_alpha  118.34232
_cell_angle_beta   119.99978
_cell_angle_gamma  90.00000
_cell_volume       442.76857
_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 0.22650 0.70178 0.97528 1.00000
  La2 La 0.22650 0.70178 0.45299 1.00000
  La3 La 0.26446 0.29337 0.52892 1.00000
  La4 La 0.74878 0.70178 0.97528 1.00000
  La5 La 0.25122 0.29822 0.02472 1.00000
  La6 La 0.73554 0.70663 0.47108 1.00000
  La7 La 0.77350 0.29822 0.54701 1.00000
  La8 La 0.77350 0.29822 0.02472 1.00000
  B1 B 0.00000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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