Sr2Ca4Bi3Cl2

Alexandria ALEX

Alex-ID: agm004490972 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Sr2Ca4Bi3Cl2

Alex-ID

agm004490972

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

370.33

Å³

晶胞参数 a

5.3317

晶胞参数 b

5.3317

晶胞参数 c

13.5619

α 角

101.34

β 角

101.34

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr2Ca4Bi3Cl2

2.00 · 18.2%

4.00 · 36.4%

3.00 · 27.3%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.1353

eV/atom

形成能

-1.2847

eV/atom

校正后总能量

-39.6691

原始总能量

-39.6691

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.3256

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D4_0_spg139

分解产物

SrCaBi Sr5Bi3Cl Ca5Bi3Cl SrCl2

计算时间

2022-06-17 18:36:47.320559

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: agm004490972).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004490972
data_agm004490972
_cell_length_a     5.33170
_cell_length_b     5.33170
_cell_length_c     13.56190
_cell_angle_alpha  101.33640
_cell_angle_beta   101.33640
_cell_angle_gamma  90.00000
_cell_volume       370.32906
_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 0.29807 0.29807 0.59614 1.00000
  Sr2 Sr 0.70193 0.70193 0.40386 1.00000
  Ca1 Ca 0.42058 0.92058 0.84115 1.00000
  Ca2 Ca 0.92058 0.42058 0.84115 1.00000
  Ca3 Ca 0.07942 0.57942 0.15885 1.00000
  Ca4 Ca 0.57942 0.07942 0.15885 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.16815 0.16814 0.33629 1.00000
  Bi3 Bi 0.83185 0.83186 0.66371 1.00000
  Cl1 Cl 0.41668 0.41668 0.83337 1.00000
  Cl2 Cl 0.58332 0.58332 0.16663 1.00000

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