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Sm2TmZn6

Alexandria ALEX

Alex-ID: agm017142467 · 空间群: R-3m (#166)

基础信息

化学式
Sm2TmZn6
Alex-ID
agm017142467
元素数
3
位点数
9
空间群
R-3m (#166)
晶系
trigonal
体积
186.94
ų
晶胞参数 a
5.7350
Å
晶胞参数 b
5.7350
Å
晶胞参数 c
5.7350
Å
α 角
85.46
°
β 角
85.46
°
γ 角
85.46
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2TmZn6
Sm
2.00 · 22.2%
Tm
1.00 · 11.1%
Zn
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0127
eV/atom
形成能
-0.3576
eV/atom
校正后总能量
-24.8067
eV
原始总能量
-24.8067
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
6.8785
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C6_670_spg12

分解产物

SmZn2 TmZn2

计算时间

2025-03-02 05:57:21

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: agm017142467).

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 agm017142467
data_agm017142467
_cell_length_a     5.73501
_cell_length_b     5.73501
_cell_length_c     5.73501
_cell_angle_alpha  85.46215
_cell_angle_beta   85.46215
_cell_angle_gamma  85.46215
_cell_volume       186.94131
_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 0.66791 0.66791 0.66791 1.00000
  Sm2 Sm 0.33209 0.33209 0.33209 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.16537 0.83463 1.00000
  Zn2 Zn 0.16537 0.83463 0.50000 1.00000
  Zn3 Zn 0.50000 0.83463 0.16537 1.00000
  Zn4 Zn 0.16537 0.50000 0.83463 1.00000
  Zn5 Zn 0.83463 0.16537 0.50000 1.00000
  Zn6 Zn 0.83463 0.50000 0.16537 1.00000
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