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La8Ga3SBr4

Alexandria ALEX

Alex-ID: agm004714949 · 空间群: R-3m (#166)

基础信息

化学式
La8Ga3SBr4
Alex-ID
agm004714949
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
483.08
ų
晶胞参数 a
8.7582
Å
晶胞参数 b
8.8573
Å
晶胞参数 c
8.7581
Å
α 角
119.63
°
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
La8Ga3SBr4
La
8.00 · 50.0%
Ga
3.00 · 18.8%
S
1.00 · 6.3%
Br
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0590
eV/atom
形成能
-1.2073
eV/atom
校正后总能量
-78.6440
eV
原始总能量
-77.9805
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
12.3883
总磁矩
-0.0004
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

La2Ga La10Ga5Br4 La2SBr2

计算时间

2023-02-12 06:54:51.464170

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: agm004714949).

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 agm004714949
data_agm004714949
_cell_length_a     8.75818
_cell_length_b     8.85730
_cell_length_c     8.75813
_cell_angle_alpha  119.62948
_cell_angle_beta   120.00021
_cell_angle_gamma  90.00000
_cell_volume       483.08125
_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 0.23811 0.72335 0.98523 1.00000
  La2 La 0.23811 0.72334 0.47621 1.00000
  La3 La 0.25633 0.26899 0.51266 1.00000
  La4 La 0.74712 0.72335 0.98523 1.00000
  La5 La 0.25288 0.27665 0.01477 1.00000
  La6 La 0.74367 0.73101 0.48734 1.00000
  La7 La 0.76189 0.27666 0.52379 1.00000
  La8 La 0.76189 0.27665 0.01477 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 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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