Tb19(Dy3Tm2)2

Alexandria ALEX

Alex-ID: agm005723948 · 空间群: I23 (#197)

Alexandria Database API

基础信息

化学式

Tb19(Dy3Tm2)2

Alex-ID

agm005723948

元素数

位点数

空间群

I23 (#197)

晶系

cubic

体积

950.93

Å³

晶胞参数 a

10.7297

晶胞参数 b

10.7297

晶胞参数 c

10.7298

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

Tb19(Dy3Tm2)2

19.00 · 65.5%

6.00 · 20.7%

4.00 · 13.8%

能量与稳定性

凸包上方能量

0.3885

eV/atom

形成能

0.3831

eV/atom

校正后总能量

-122.4136

原始总能量

-122.4136

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

43.2820

总磁矩

-0.0003

μB

其他信息

原型 ID

A4B6C19_9_spg197

分解产物

DyTm5 TbDy5 Tb5Dy

计算时间

2023-07-01 02:51:06.294496

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: agm005723948).

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 agm005723948
data_agm005723948
_cell_length_a     10.72973
_cell_length_b     10.72972
_cell_length_c     10.72978
_cell_angle_alpha  109.47117
_cell_angle_beta   109.47118
_cell_angle_gamma  109.47097
_cell_volume       950.92922
_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
  Tb1 Tb 0.74012 1.00000 0.74012 1.00000
  Tb2 Tb 0.25988 1.00000 0.25988 1.00000
  Tb3 Tb 0.25988 0.25988 1.00000 1.00000
  Tb4 Tb 0.74012 0.74012 0.00000 1.00000
  Tb5 Tb 0.00000 0.74012 0.74012 1.00000
  Tb6 Tb 1.00000 0.25988 0.25988 1.00000
  Tb7 Tb 0.00000 0.00000 0.00000 1.00000
  Tb8 Tb 0.19761 0.21610 0.54005 1.00000
  Tb9 Tb 0.80239 0.34244 0.01849 1.00000
  Tb10 Tb 0.67605 0.65756 0.45995 1.00000
  Tb11 Tb 0.01849 0.80239 0.34244 1.00000
  Tb12 Tb 0.32395 0.78390 0.98151 1.00000
  Tb13 Tb 0.54005 0.19761 0.21610 1.00000
  Tb14 Tb 0.98151 0.32395 0.78390 1.00000
  Tb15 Tb 0.45995 0.67605 0.65756 1.00000
  Tb16 Tb 0.78390 0.98151 0.32395 1.00000
  Tb17 Tb 0.34244 0.01849 0.80239 1.00000
  Tb18 Tb 0.21610 0.54005 0.19761 1.00000
  Tb19 Tb 0.65756 0.45995 0.67605 1.00000
  Dy1 Dy 0.37334 0.50000 0.87333 1.00000
  Dy2 Dy 0.62666 0.50000 0.12667 1.00000
  Dy3 Dy 0.12666 0.62666 0.50000 1.00000
  Dy4 Dy 0.87334 0.37334 0.50000 1.00000
  Dy5 Dy 0.50000 0.87334 0.37334 1.00000
  Dy6 Dy 0.50000 0.12666 0.62666 1.00000
  Tm1 Tm 0.00000 0.00000 0.64190 1.00000
  Tm2 Tm 0.00000 0.64190 0.00000 1.00000
  Tm3 Tm 0.35810 0.35810 0.35810 1.00000
  Tm4 Tm 0.64190 0.00000 0.00000 1.00000

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