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Tb7Dy2Y3

Alexandria ALEX

Alex-ID: agm005603792 · 空间群: P2/m (#10)

基础信息

化学式
Tb7Dy2Y3
Alex-ID
agm005603792
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
411.73
ų
晶胞参数 a
5.4973
Å
晶胞参数 b
6.1790
Å
晶胞参数 c
12.1253
Å
α 角
91.47
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb7Dy2Y3
Tb
7.00 · 58.3%
Dy
2.00 · 16.7%
Y
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.3104
eV/atom
形成能
0.3056
eV/atom
校正后总能量
-57.3561
eV
原始总能量
-57.3561
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
19.5937
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C7_105_spg10

分解产物

DyY5 Tb5Dy

计算时间

2023-06-13 18:11:53.870971

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: agm005603792).

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 agm005603792
data_agm005603792
_cell_length_a     5.49728
_cell_length_b     6.17903
_cell_length_c     12.12527
_cell_angle_alpha  91.47368
_cell_angle_beta   90.00011
_cell_angle_gamma  89.99972
_cell_volume       411.73336
_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 0.23741 0.45438 1.00000
  Tb2 Tb 0.50000 0.76259 0.54562 1.00000
  Tb3 Tb 0.00000 0.43526 0.18093 1.00000
  Tb4 Tb 0.00000 0.00000 0.00000 1.00000
  Tb5 Tb 1.00000 0.56474 0.81907 1.00000
  Tb6 Tb 0.50000 0.91673 0.83126 1.00000
  Tb7 Tb 0.50000 0.08327 0.16874 1.00000
  Dy1 Dy 0.50000 0.60286 0.27879 1.00000
  Dy2 Dy 0.50000 0.39714 0.72121 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.94139 0.34100 1.00000
  Y3 Y 1.00000 0.05861 0.65900 1.00000
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