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Tb12Dy5Ho2

Alexandria ALEX

Alex-ID: agm003372945 · 空间群: C2/m (#12)

基础信息

化学式
Tb12Dy5Ho2
Alex-ID
agm003372945
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
611.79
ų
晶胞参数 a
9.1952
Å
晶胞参数 b
9.0239
Å
晶胞参数 c
8.5744
Å
α 角
91.82
°
β 角
90.00
°
γ 角
120.63
°

组成

元素组成(原子分数)
组成信息
化学式
Tb12Dy5Ho2
Tb
12.00 · 63.2%
Dy
5.00 · 26.3%
Ho
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1327
eV/atom
形成能
0.1276
eV/atom
校正后总能量
-85.3390
eV
原始总能量
-85.3390
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
27.3306
总磁矩
0.0002
μB

其他信息

原型 ID

A2B5C12_28_spg12

分解产物

Tb4DyHo TbDy5 Tb5Dy

计算时间

2022-02-08 11:05:48.924531

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: agm003372945).

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 agm003372945
data_agm003372945
_cell_length_a     9.19522
_cell_length_b     9.02392
_cell_length_c     8.57440
_cell_angle_alpha  91.82084
_cell_angle_beta   90.00000
_cell_angle_gamma  120.63000
_cell_volume       611.79131
_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 0.92379 0.84759 0.12409 1.00000
  Tb2 Tb 0.03058 0.70079 0.76128 1.00000
  Tb3 Tb 0.67021 0.70079 0.76128 1.00000
  Tb4 Tb 0.17710 0.74074 0.32815 1.00000
  Tb5 Tb 0.56364 0.74074 0.32815 1.00000
  Tb6 Tb 0.44218 0.88437 0.66157 1.00000
  Tb7 Tb 0.55782 0.11563 0.33843 1.00000
  Tb8 Tb 0.82290 0.25926 0.67185 1.00000
  Tb9 Tb 0.43636 0.25926 0.67185 1.00000
  Tb10 Tb 0.96942 0.29921 0.23872 1.00000
  Tb11 Tb 0.32979 0.29921 0.23872 1.00000
  Tb12 Tb 0.07621 0.15241 0.87591 1.00000
  Dy1 Dy 0.23091 0.46181 0.57058 1.00000
  Dy2 Dy 0.29495 0.58990 0.97657 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.70505 0.41010 0.02343 1.00000
  Dy5 Dy 0.76909 0.53819 0.42942 1.00000
  Ho1 Ho 0.67209 0.00000 0.00000 1.00000
  Ho2 Ho 0.32791 1.00000 1.00000 1.00000
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