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Sr3ZnRh3

Alexandria ALEX

Alex-ID: agm005986285 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Sr3ZnRh3
Alex-ID
agm005986285
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
337.78
ų
晶胞参数 a
4.3707
Å
晶胞参数 b
5.9569
Å
晶胞参数 c
13.9460
Å
α 角
90.00
°
β 角
90.00
°
γ 角
111.52
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3ZnRh3
Sr
6.00 · 42.9%
Zn
2.00 · 14.3%
Rh
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3364
eV/atom
校正后总能量
-61.5121
eV
原始总能量
-61.5121
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.1229
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_624_spg63

分解产物

Sr3ZnRh3

计算时间

2023-08-07 02:10:41.163464

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: agm005986285).

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 agm005986285
data_agm005986285
_cell_length_a     4.37075
_cell_length_b     5.95688
_cell_length_c     13.94600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.52245
_cell_volume       337.78089
_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 0.21968 0.43935 0.89382 1.00000
  Sr2 Sr 0.78032 0.56065 0.10618 1.00000
  Sr3 Sr 0.21968 0.43935 0.60618 1.00000
  Sr4 Sr 0.78032 0.56065 0.39382 1.00000
  Sr5 Sr 0.50289 0.00579 0.75000 1.00000
  Sr6 Sr 0.49711 0.99421 0.25000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.93324 0.86648 0.91358 1.00000
  Rh2 Rh 0.06676 0.13352 0.08642 1.00000
  Rh3 Rh 0.93324 0.86648 0.58642 1.00000
  Rh4 Rh 0.06676 0.13352 0.41358 1.00000
  Rh5 Rh 0.80977 0.61954 0.75000 1.00000
  Rh6 Rh 0.19023 0.38046 0.25000 1.00000
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