SrHoSc2(Cr8Ni3)2

Alexandria ALEX

Alex-ID: agm010577906 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

SrHoSc2(Cr8Ni3)2

Alex-ID

agm010577906

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

365.01

Å³

晶胞参数 a

6.6187

晶胞参数 b

6.6187

晶胞参数 c

12.3070

α 角

88.60

β 角

88.60

γ 角

42.63

组成

元素组成（原子分数）

组成信息

化学式

SrHoSc2(Cr8Ni3)2

1.00 · 3.8%

2.00 · 7.7%

16.00 · 61.5%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.4073

eV/atom

形成能

0.2338

eV/atom

校正后总能量

-201.5306

原始总能量

-201.5305

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

28.7930

总磁矩

3.9116

μB

其他信息

原型 ID

ABC2D6E16_0_spg8

分解产物

HoNi2 ScNi2 Sr Cr

计算时间

2024-07-13 13:38:39.596161

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: agm010577906).

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 agm010577906
data_agm010577906
_cell_length_a     6.61866
_cell_length_b     6.61866
_cell_length_c     12.30698
_cell_angle_alpha  88.59729
_cell_angle_beta   88.59729
_cell_angle_gamma  42.63048
_cell_volume       365.00701
_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 0.49920 0.49920 0.49908 1.00000
  Ho1 Ho 0.00194 0.00194 0.99914 1.00000
  Sc1 Sc 0.69366 0.69366 0.30158 1.00000
  Sc2 Sc 0.19312 0.19312 0.81040 1.00000
  Cr1 Cr 0.61105 0.61105 0.10273 1.00000
  Cr2 Cr 0.10767 0.10767 0.61456 1.00000
  Cr3 Cr 0.88746 0.88746 0.38713 1.00000
  Cr4 Cr 0.39427 0.39427 0.89157 1.00000
  Cr5 Cr 0.11580 0.11580 0.38244 1.00000
  Cr6 Cr 0.60941 0.60941 0.89654 1.00000
  Cr7 Cr 0.38082 0.38082 0.11915 1.00000
  Cr8 Cr 0.87261 0.87261 0.62573 1.00000
  Cr9 Cr 0.24599 0.74501 0.24209 1.00000
  Cr10 Cr 0.74681 0.23824 0.75170 1.00000
  Cr11 Cr 0.74501 0.24599 0.24209 1.00000
  Cr12 Cr 0.23824 0.74681 0.75170 1.00000
  Cr13 Cr 0.99931 0.50103 0.50578 1.00000
  Cr14 Cr 0.50000 0.01315 0.00666 1.00000
  Cr15 Cr 0.50103 0.99931 0.50578 1.00000
  Cr16 Cr 0.01315 0.50000 0.00666 1.00000
  Ni1 Ni 0.32050 0.32050 0.32458 1.00000
  Ni2 Ni 0.81827 0.81827 0.83428 1.00000
  Ni3 Ni 0.17091 0.17091 0.17522 1.00000
  Ni4 Ni 0.66801 0.66801 0.68742 1.00000
  Ni5 Ni 0.83483 0.83483 0.16502 1.00000
  Ni6 Ni 0.33081 0.33081 0.67097 1.00000

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