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SrCa5Bi6

Alexandria ALEX

Alex-ID: agm006136807 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
SrCa5Bi6
Alex-ID
agm006136807
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
384.75
ų
晶胞参数 a
5.7527
Å
晶胞参数 b
7.8540
Å
晶胞参数 c
8.6411
Å
α 角
90.00
°
β 角
99.78
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SrCa5Bi6
Sr
1.00 · 8.3%
Ca
5.00 · 41.7%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0661
eV/atom
形成能
-0.7227
eV/atom
校正后总能量
-43.6575
eV
原始总能量
-43.6575
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0103
eV
费米能级态密度
4.4824
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_124_spg10

分解产物

Sr2Ca3Bi4 Sr2Bi3 Ca11Bi10

计算时间

2023-08-19 22:54:22.027926

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: agm006136807).

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 agm006136807
data_agm006136807
_cell_length_a     5.75269
_cell_length_b     7.85396
_cell_length_c     8.64111
_cell_angle_alpha  90.00018
_cell_angle_beta   99.77553
_cell_angle_gamma  89.99998
_cell_volume       384.74845
_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
  Ca1 Ca 0.64973 0.50000 0.32540 1.00000
  Ca2 Ca 0.35216 0.00000 0.67270 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.64784 1.00000 0.32730 1.00000
  Ca5 Ca 0.35027 0.50000 0.67460 1.00000
  Bi1 Bi 0.84628 0.74728 0.65177 1.00000
  Bi2 Bi 0.84628 0.25273 0.65177 1.00000
  Bi3 Bi 0.50000 0.25588 1.00000 1.00000
  Bi4 Bi 0.50000 0.74412 0.00000 1.00000
  Bi5 Bi 0.15372 0.74727 0.34823 1.00000
  Bi6 Bi 0.15372 0.25272 0.34823 1.00000
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