Sr(Ni5As2)2

Alexandria ALEX

Alex-ID: agm012894752 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sr(Ni5As2)2

Alex-ID

agm012894752

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

414.16

Å³

晶胞参数 a

11.6042

晶胞参数 b

11.6042

晶胞参数 c

9.5673

α 角

87.00

β 角

87.00

γ 角

18.78

组成

元素组成（原子分数）

组成信息

化学式

Sr(Ni5As2)2

2.00 · 6.7%

20.00 · 66.7%

8.00 · 26.7%

能量与稳定性

凸包上方能量

0.0321

eV/atom

形成能

-0.3434

eV/atom

校正后总能量

-166.5544

原始总能量

-166.5544

电子结构

间接带隙

0.0000

直接带隙

0.0119

费米能级态密度

24.0616

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C10_1_spg12

分解产物

SrNi9As5 SrNi5As3 Ni

计算时间

2024-11-10 15:55:18.519481

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: agm012894752).

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 agm012894752
data_agm012894752
_cell_length_a     11.60418
_cell_length_b     11.60418
_cell_length_c     9.56734
_cell_angle_alpha  87.00069
_cell_angle_beta   87.00069
_cell_angle_gamma  18.77944
_cell_volume       414.15671
_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 0.85647 0.85647 0.28152 1.00000
  Sr2 Sr 0.14353 0.14353 0.71848 1.00000
  Ni1 Ni 0.85241 0.85241 0.68011 1.00000
  Ni2 Ni 0.04850 0.04850 0.43984 1.00000
  Ni3 Ni 0.72310 0.72310 0.92749 1.00000
  Ni4 Ni 0.95150 0.95150 0.56016 1.00000
  Ni5 Ni 0.71235 0.71235 0.18973 1.00000
  Ni6 Ni 0.82922 0.82922 0.94566 1.00000
  Ni7 Ni 0.27690 0.27690 0.07251 1.00000
  Ni8 Ni 0.42511 0.42511 0.77097 1.00000
  Ni9 Ni 0.47246 0.47246 0.38680 1.00000
  Ni10 Ni 0.05538 0.05538 0.04488 1.00000
  Ni11 Ni 0.28710 0.28710 0.53774 1.00000
  Ni12 Ni 0.14759 0.14759 0.31989 1.00000
  Ni13 Ni 0.17078 0.17078 0.05434 1.00000
  Ni14 Ni 0.28765 0.28765 0.81027 1.00000
  Ni15 Ni 0.53005 0.53005 0.88354 1.00000
  Ni16 Ni 0.52754 0.52754 0.61320 1.00000
  Ni17 Ni 0.57489 0.57489 0.22903 1.00000
  Ni18 Ni 0.46995 0.46995 0.11646 1.00000
  Ni19 Ni 0.94462 0.94462 0.95512 1.00000
  Ni20 Ni 0.71290 0.71290 0.46226 1.00000
  As1 As 0.38881 0.38881 0.54338 1.00000
  As2 As 0.38099 0.38099 0.00322 1.00000
  As3 As 0.24776 0.24776 0.31511 1.00000
  As4 As 0.61901 0.61901 0.99678 1.00000
  As5 As 0.61119 0.61119 0.45662 1.00000
  As6 As 0.00584 0.00584 0.75660 1.00000
  As7 As 0.75224 0.75224 0.68489 1.00000
  As8 As 0.99416 0.99416 0.24340 1.00000

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