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Sr3MgBi3

Alexandria ALEX

Alex-ID: agm003545683 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sr3MgBi3
Alex-ID
agm003545683
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
549.81
ų
晶胞参数 a
8.4743
Å
晶胞参数 b
8.4743
Å
晶胞参数 c
8.3147
Å
α 角
92.75
°
β 角
92.75
°
γ 角
112.45
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3MgBi3
Sr
6.00 · 42.9%
Mg
2.00 · 14.3%
Bi
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1758
eV/atom
形成能
-0.6243
eV/atom
校正后总能量
-45.3518
eV
原始总能量
-45.3518
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
12.8179
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C3_316_spg12

分解产物

Sr21(Mg2Bi9)2 Sr2Bi3 Sr(MgBi)2

计算时间

2022-04-03 03:26:16.718311

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: agm003545683).

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 agm003545683
data_agm003545683
_cell_length_a     8.47434
_cell_length_b     8.47434
_cell_length_c     8.31469
_cell_angle_alpha  92.75139
_cell_angle_beta   92.75139
_cell_angle_gamma  112.44660
_cell_volume       549.81341
_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 0.59535 0.59535 0.32429 1.00000
  Sr2 Sr 0.16651 0.83349 0.50000 1.00000
  Sr3 Sr 0.83349 0.16651 0.50000 1.00000
  Sr4 Sr 0.21193 0.78807 0.00000 1.00000
  Sr5 Sr 0.78807 0.21193 0.00000 1.00000
  Sr6 Sr 0.40465 0.40465 0.67571 1.00000
  Mg1 Mg 0.78815 0.78815 0.87375 1.00000
  Mg2 Mg 0.21185 0.21185 0.12625 1.00000
  Bi1 Bi 0.91163 0.91163 0.21043 1.00000
  Bi2 Bi 0.84788 0.51343 0.71430 1.00000
  Bi3 Bi 0.51343 0.84788 0.71430 1.00000
  Bi4 Bi 0.15212 0.48657 0.28570 1.00000
  Bi5 Bi 0.48657 0.15212 0.28570 1.00000
  Bi6 Bi 0.08837 0.08837 0.78957 1.00000
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