KSr4(MnAs)10

Alexandria ALEX

Alex-ID: agm021129098 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

KSr4(MnAs)10

Alex-ID

agm021129098

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

482.87

Å³

晶胞参数 a

8.9025

晶胞参数 b

8.9025

晶胞参数 c

8.9025

α 角

122.00

β 角

122.00

γ 角

86.57

组成

元素组成（原子分数）

组成信息

化学式

KSr4(MnAs)10

1.00 · 4.0%

4.00 · 16.0%

10.00 · 40.0%

能量与稳定性

凸包上方能量

0.0043

eV/atom

形成能

-0.5031

eV/atom

校正后总能量

-158.6285

原始总能量

-158.6285

电子结构

间接带隙

0.0000

直接带隙

0.0086

费米能级态密度

14.5564

总磁矩

19.3561

μB

其他信息

原型 ID

AB4C10D10_1_spg87

分解产物

Sr(MnAs)2 K(MnAs)2

计算时间

2025-01-26 04:50:11

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: agm021129098).

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 agm021129098
data_agm021129098
_cell_length_a     8.90248
_cell_length_b     8.90248
_cell_length_c     8.90248
_cell_angle_alpha  122.00082
_cell_angle_beta   122.00082
_cell_angle_gamma  86.56807
_cell_volume       482.87493
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.80233 0.39491 0.19724 1.00000
  Sr2 Sr 0.60509 0.80233 0.40743 1.00000
  Sr3 Sr 0.39491 0.19767 0.59257 1.00000
  Sr4 Sr 0.19767 0.60509 0.80276 1.00000
  Mn1 Mn 0.05069 0.15043 0.70101 1.00000
  Mn2 Mn 0.84957 0.55059 0.90026 1.00000
  Mn3 Mn 0.65033 0.94931 0.09974 1.00000
  Mn4 Mn 0.44941 0.34967 0.29899 1.00000
  Mn5 Mn 0.25000 0.75000 0.50000 1.00000
  Mn6 Mn 0.15043 0.44941 0.09974 1.00000
  Mn7 Mn 0.94931 0.84957 0.29899 1.00000
  Mn8 Mn 0.75000 0.25000 0.50000 1.00000
  Mn9 Mn 0.55059 0.65033 0.70101 1.00000
  Mn10 Mn 0.34967 0.05069 0.90026 1.00000
  As1 As 0.83626 0.23892 0.79742 1.00000
  As2 As 0.63663 0.63663 0.00000 1.00000
  As3 As 0.44150 0.03884 0.20258 1.00000
  As4 As 0.23892 0.44150 0.40266 1.00000
  As5 As 0.03884 0.83626 0.59734 1.00000
  As6 As 0.36337 0.36337 0.00000 1.00000
  As7 As 0.16374 0.76108 0.20258 1.00000
  As8 As 0.96116 0.16374 0.40266 1.00000
  As9 As 0.76108 0.55850 0.59734 1.00000
  As10 As 0.55850 0.96116 0.79742 1.00000

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