Sm4Dy6Tm19

Alexandria ALEX

Alex-ID: agm005723069 · 空间群: I23 (#197)

Alexandria Database API

基础信息

化学式

Sm4Dy6Tm19

Alex-ID

agm005723069

元素数

位点数

空间群

I23 (#197)

晶系

cubic

体积

941.25

Å³

晶胞参数 a

10.6933

晶胞参数 b

10.6933

晶胞参数 c

10.6930

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Sm4Dy6Tm19

4.00 · 13.8%

6.00 · 20.7%

19.00 · 65.5%

能量与稳定性

凸包上方能量

0.4021

eV/atom

形成能

0.3951

eV/atom

校正后总能量

-120.0171

原始总能量

-120.0171

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

43.5404

总磁矩

0.0076

μB

其他信息

原型 ID

A4B6C19_9_spg197

分解产物

DyTm5 Sm3Dy5 Sm

计算时间

2023-07-01 02:49:31.366746

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: agm005723069).

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 agm005723069
data_agm005723069
_cell_length_a     10.69329
_cell_length_b     10.69332
_cell_length_c     10.69304
_cell_angle_alpha  109.47085
_cell_angle_beta   109.47071
_cell_angle_gamma  109.47177
_cell_volume       941.24972
_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 1.00000 1.00000 0.64190 1.00000
  Sm2 Sm 1.00000 0.64190 0.00000 1.00000
  Sm3 Sm 0.35810 0.35810 0.35810 1.00000
  Sm4 Sm 0.64190 0.00000 0.00000 1.00000
  Dy1 Dy 0.37185 0.50000 0.87185 1.00000
  Dy2 Dy 0.62815 0.50000 0.12815 1.00000
  Dy3 Dy 0.12816 0.62815 0.50000 1.00000
  Dy4 Dy 0.87184 0.37185 0.50000 1.00000
  Dy5 Dy 0.50000 0.87184 0.37185 1.00000
  Dy6 Dy 0.50000 0.12816 0.62815 1.00000
  Tm1 Tm 0.73847 0.00000 0.73847 1.00000
  Tm2 Tm 0.26153 1.00000 0.26153 1.00000
  Tm3 Tm 0.26153 0.26153 1.00000 1.00000
  Tm4 Tm 0.73847 0.73847 1.00000 1.00000
  Tm5 Tm 1.00000 0.73847 0.73847 1.00000
  Tm6 Tm 0.00000 0.26153 0.26153 1.00000
  Tm7 Tm 0.00000 0.00000 0.00000 1.00000
  Tm8 Tm 0.19863 0.21247 0.53769 1.00000
  Tm9 Tm 0.80137 0.33906 0.01384 1.00000
  Tm10 Tm 0.67478 0.66094 0.46231 1.00000
  Tm11 Tm 0.01384 0.80137 0.33906 1.00000
  Tm12 Tm 0.32522 0.78753 0.98616 1.00000
  Tm13 Tm 0.53769 0.19863 0.21247 1.00000
  Tm14 Tm 0.98616 0.32522 0.78753 1.00000
  Tm15 Tm 0.46231 0.67478 0.66094 1.00000
  Tm16 Tm 0.78753 0.98616 0.32522 1.00000
  Tm17 Tm 0.33906 0.01384 0.80137 1.00000
  Tm18 Tm 0.21247 0.53769 0.19863 1.00000
  Tm19 Tm 0.66094 0.46231 0.67478 1.00000

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