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TbDy3(YSb3)2

Alexandria ALEX

Alex-ID: agm034607140 · 空间群: C2/m (#12)

基础信息

化学式
TbDy3(YSb3)2
Alex-ID
agm034607140
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
358.83
ų
晶胞参数 a
9.8107
Å
晶胞参数 b
9.8107
Å
晶胞参数 c
8.7819
Å
α 角
77.08
°
β 角
102.92
°
γ 角
154.14
°

组成

元素组成(原子分数)
组成信息
化学式
TbDy3(YSb3)2
Tb
1.00 · 8.3%
Dy
3.00 · 25.0%
Y
2.00 · 16.7%
Sb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0045
eV/atom
形成能
-1.1468
eV/atom
校正后总能量
-69.8658
eV
原始总能量
-69.8658
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
1.5530
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_498_spg12

分解产物

DyY3Sb4 Tb3YSb4 Dy3YSb4

计算时间

2024-12-24 00:54:29

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: agm034607140).

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 agm034607140
data_agm034607140
_cell_length_a     9.81072
_cell_length_b     9.81072
_cell_length_c     8.78194
_cell_angle_alpha  77.08458
_cell_angle_beta   102.91542
_cell_angle_gamma  154.14217
_cell_volume       358.82817
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.16692 0.83308 0.33321 1.00000
  Dy3 Dy 0.83308 0.16692 0.66679 1.00000
  Y1 Y 0.83356 0.16644 0.16699 1.00000
  Y2 Y 0.16644 0.83356 0.83301 1.00000
  Sb1 Sb 0.66691 0.33309 0.08368 1.00000
  Sb2 Sb 0.66657 0.33343 0.58269 1.00000
  Sb3 Sb 0.33309 0.66691 0.91632 1.00000
  Sb4 Sb 0.99967 0.00033 0.74903 1.00000
  Sb5 Sb 0.00033 0.99967 0.25097 1.00000
  Sb6 Sb 0.33343 0.66657 0.41731 1.00000
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