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Tb3Y8Ho3

Alexandria ALEX

Alex-ID: agm005690956 · 空间群: Immm (#71)

基础信息

化学式
Tb3Y8Ho3
Alex-ID
agm005690956
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
454.01
ų
晶胞参数 a
5.6376
Å
晶胞参数 b
9.6329
Å
晶胞参数 c
9.6329
Å
α 角
101.67
°
β 角
72.99
°
γ 角
72.99
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Y8Ho3
Tb
3.00 · 21.4%
Y
8.00 · 57.1%
Ho
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1274
eV/atom
形成能
0.1218
eV/atom
校正后总能量
-77.6311
eV
原始总能量
-77.6311
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
22.6241
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Tb5Y Tb2Ho Y5Ho

计算时间

2023-06-29 12:01:19.310653

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: agm005690956).

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 agm005690956
data_agm005690956
_cell_length_a     5.63761
_cell_length_b     9.63292
_cell_length_c     9.63292
_cell_angle_alpha  101.67499
_cell_angle_beta   72.98697
_cell_angle_gamma  72.98696
_cell_volume       454.00617
_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 0.00000 0.00000 1.00000
  Tb2 Tb 1.00000 0.81967 0.18033 1.00000
  Tb3 Tb 0.00000 0.18033 0.81967 1.00000
  Y1 Y 0.65828 0.11970 0.56369 1.00000
  Y2 Y 0.34172 0.88030 0.43631 1.00000
  Y3 Y 0.65828 0.56369 0.11970 1.00000
  Y4 Y 0.34172 0.43631 0.88030 1.00000
  Y5 Y 0.84160 0.76188 0.55497 1.00000
  Y6 Y 0.15840 0.23812 0.44503 1.00000
  Y7 Y 0.84160 0.55497 0.76188 1.00000
  Y8 Y 0.15840 0.44503 0.23812 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.79752 0.20244 0.20244 1.00000
  Ho3 Ho 0.20248 0.79756 0.79756 1.00000
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