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Sr4Cr5

Alexandria ALEX

Alex-ID: agm005503200 · 空间群: I4/mmm (#139)

基础信息

化学式
Sr4Cr5
Alex-ID
agm005503200
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
282.57
ų
晶胞参数 a
8.4267
Å
晶胞参数 b
8.4267
Å
晶胞参数 c
8.4267
Å
α 角
93.65
°
β 角
93.65
°
γ 角
150.79
°

组成

元素组成(原子分数)
组成信息
化学式
Sr4Cr5
Sr
4.00 · 44.4%
Cr
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.7646
eV/atom
形成能
0.7646
eV/atom
校正后总能量
-47.9936
eV
原始总能量
-47.9936
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
7.0221
总磁矩
1.5334
μB

其他信息

原型 ID

A4B5_62_spg139

分解产物

Cr Sr

计算时间

2023-03-19 12:54:12.846155

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: agm005503200).

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 agm005503200
data_agm005503200
_cell_length_a     8.42666
_cell_length_b     8.42666
_cell_length_c     8.42666
_cell_angle_alpha  93.64541
_cell_angle_beta   93.64541
_cell_angle_gamma  150.79002
_cell_volume       282.57320
_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 0.28362 0.00000 0.28362 1.00000
  Sr2 Sr 0.71638 0.00000 0.71638 1.00000
  Sr3 Sr 0.00000 0.71638 0.71638 1.00000
  Sr4 Sr 0.00000 0.28362 0.28362 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.40792 0.59208 0.00000 1.00000
  Cr3 Cr 0.59208 0.40792 0.00000 1.00000
  Cr4 Cr 0.59208 0.59208 0.18417 1.00000
  Cr5 Cr 0.40792 0.40792 0.81583 1.00000
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