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Tb4Dy3

Alexandria ALEX

Alex-ID: agm010049587 · 空间群: P-1 (#2)

基础信息

化学式
Tb4Dy3
Alex-ID
agm010049587
元素数
2
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
220.60
ų
晶胞参数 a
6.1419
Å
晶胞参数 b
6.1418
Å
晶胞参数 c
6.1425
Å
α 角
99.63
°
β 角
99.64
°
γ 角
99.65
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Dy3
Tb
4.00 · 57.1%
Dy
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0254
eV/atom
形成能
0.0205
eV/atom
校正后总能量
-32.1970
eV
原始总能量
-32.1970
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
10.8725
总磁矩
-0.0001
μB

其他信息

原型 ID

A3B4_399_spg65

分解产物

TbDy5 Tb5Dy

计算时间

2024-05-15 19:54:14.716200

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: agm010049587).

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 agm010049587
data_agm010049587
_cell_length_a     6.14190
_cell_length_b     6.14182
_cell_length_c     6.14248
_cell_angle_alpha  99.62912
_cell_angle_beta   99.64408
_cell_angle_gamma  99.65333
_cell_volume       220.60377
_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 0.14311 0.28560 0.57119 1.00000
  Tb2 Tb 0.85689 0.71440 0.42881 1.00000
  Tb3 Tb 0.71435 0.42841 0.85714 1.00000
  Tb4 Tb 0.28565 0.57159 0.14286 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.57155 0.14280 0.28556 1.00000
  Dy3 Dy 0.42845 0.85720 0.71444 1.00000
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