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Sr4MnCo2

Alexandria ALEX

Alex-ID: agm013125829 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Sr4MnCo2
Alex-ID
agm013125829
元素数
3
位点数
14
空间群
Pbam (#55)
晶系
orthorhombic
体积
444.35
ų
晶胞参数 a
4.2052
Å
晶胞参数 b
8.7102
Å
晶胞参数 c
12.1311
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
Sr4MnCo2
Sr
8.00 · 57.1%
Mn
2.00 · 14.3%
Co
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.3497
eV/atom
形成能
0.3481
eV/atom
校正后总能量
-55.4762
eV
原始总能量
-55.4762
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
19.8206
总磁矩
10.8006
μB

其他信息

原型 ID

AB2C4_1409_spg55

分解产物

Mn3Co2 Sr Co

计算时间

2024-07-10 21:39:49.217105

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: agm013125829).

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 agm013125829
data_agm013125829
_cell_length_a     4.20525
_cell_length_b     8.71024
_cell_length_c     12.13106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.34505
_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 0.63614 0.22385 1.00000
  Sr2 Sr 0.00000 0.36386 0.77615 1.00000
  Sr3 Sr 0.00000 0.13614 0.27615 1.00000
  Sr4 Sr 0.00000 0.86386 0.72385 1.00000
  Sr5 Sr 0.50000 0.70213 0.95098 1.00000
  Sr6 Sr 0.50000 0.29787 0.04902 1.00000
  Sr7 Sr 0.50000 0.79787 0.45098 1.00000
  Sr8 Sr 0.50000 0.20213 0.54902 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.96759 0.09755 1.00000
  Co2 Co 0.50000 0.03241 0.90245 1.00000
  Co3 Co 0.50000 0.46759 0.40245 1.00000
  Co4 Co 0.50000 0.53241 0.59755 1.00000
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