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Sm12Ho6Zr

Alexandria ALEX

Alex-ID: agm006117313 · 空间群: R-3 (#148)

基础信息

化学式
Sm12Ho6Zr
Alex-ID
agm006117313
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
610.50
ų
晶胞参数 a
9.4411
Å
晶胞参数 b
9.4411
Å
晶胞参数 c
9.4411
Å
α 角
110.92
°
β 角
110.92
°
γ 角
110.92
°

组成

元素组成(原子分数)
组成信息
化学式
Sm12Ho6Zr
Sm
12.00 · 63.2%
Ho
6.00 · 31.6%
Zr
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0392
eV/atom
形成能
0.0374
eV/atom
校正后总能量
-91.9905
eV
原始总能量
-91.9905
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
22.9653
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_30_spg148

分解产物

Sm2Ho7 Sm Zr

计算时间

2023-08-30 05:00:07.337462

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: agm006117313).

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 agm006117313
data_agm006117313
_cell_length_a     9.44113
_cell_length_b     9.44113
_cell_length_c     9.44113
_cell_angle_alpha  110.92382
_cell_angle_beta   110.92383
_cell_angle_gamma  110.92382
_cell_volume       610.49700
_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
  Sm1 Sm 0.37275 0.05623 0.58279 1.00000
  Sm2 Sm 0.05623 0.58279 0.37275 1.00000
  Sm3 Sm 0.58279 0.37275 0.05623 1.00000
  Sm4 Sm 0.62725 0.94377 0.41721 1.00000
  Sm5 Sm 0.94377 0.41721 0.62725 1.00000
  Sm6 Sm 0.41721 0.62725 0.94377 1.00000
  Sm7 Sm 0.10276 0.15443 0.74190 1.00000
  Sm8 Sm 0.25810 0.89724 0.84557 1.00000
  Sm9 Sm 0.84557 0.25810 0.89724 1.00000
  Sm10 Sm 0.89724 0.84557 0.25810 1.00000
  Sm11 Sm 0.74190 0.10276 0.15443 1.00000
  Sm12 Sm 0.15443 0.74190 0.10276 1.00000
  Ho1 Ho 0.20913 0.31113 0.46442 1.00000
  Ho2 Ho 0.68887 0.53558 0.79087 1.00000
  Ho3 Ho 0.53558 0.79087 0.68887 1.00000
  Ho4 Ho 0.79087 0.68887 0.53558 1.00000
  Ho5 Ho 0.31113 0.46442 0.20913 1.00000
  Ho6 Ho 0.46442 0.20913 0.31113 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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