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SrTaBr3

Alexandria ALEX

Alex-ID: agm002425129 · 空间群: Pm-3m (#221)

基础信息

化学式
SrTaBr3
Alex-ID
agm002425129
元素数
3
位点数
5
空间群
Pm-3m (#221)
晶系
cubic
体积
206.95
ų
晶胞参数 a
5.9150
Å
晶胞参数 b
5.9150
Å
晶胞参数 c
5.9150
Å
α 角
90.00
°
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
SrTaBr3
Sr
1.00 · 20.0%
Br
3.00 · 60.0%
Ta
1.00 · 20.0%

能量与稳定性

凸包上方能量
1.5677
eV/atom
形成能
0.0445
eV/atom
校正后总能量
-18.3384
eV
原始总能量
-18.3384
eV

电子结构

间接带隙
0.2023
eV
直接带隙
0.3896
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

ABC3_0_spg221

分解产物

Ta3Br7 Ta SrBr2

计算时间

2014-12-19 23:05:43

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: agm002425129).

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 agm002425129
data_agm002425129
_cell_length_a     5.91503
_cell_length_b     5.91503
_cell_length_c     5.91503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.95211
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.00000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
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