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Tb3Y8Er3

Alexandria ALEX

Alex-ID: agm005690787 · 空间群: Immm (#71)

基础信息

化学式
Tb3Y8Er3
Alex-ID
agm005690787
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
452.61
ų
晶胞参数 a
5.6322
Å
晶胞参数 b
9.6196
Å
晶胞参数 c
9.6196
Å
α 角
101.55
°
β 角
72.98
°
γ 角
72.98
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Y8Er3
Tb
3.00 · 21.4%
Y
8.00 · 57.1%
Er
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1277
eV/atom
形成能
0.1218
eV/atom
校正后总能量
-77.5844
eV
原始总能量
-77.5844
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
22.8661
总磁矩
0.0001
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Tb3(YEr2)2 Tb5Y Y5Er

计算时间

2023-06-29 12:26:49.006562

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: agm005690787).

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 agm005690787
data_agm005690787
_cell_length_a     5.63225
_cell_length_b     9.61956
_cell_length_c     9.61956
_cell_angle_alpha  101.55439
_cell_angle_beta   72.97816
_cell_angle_gamma  72.97817
_cell_volume       452.61033
_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 0.81984 0.18016 1.00000
  Tb3 Tb 0.00000 0.18016 0.81984 1.00000
  Y1 Y 0.65814 0.11976 0.56393 1.00000
  Y2 Y 0.34186 0.88024 0.43607 1.00000
  Y3 Y 0.65814 0.56393 0.11976 1.00000
  Y4 Y 0.34186 0.43607 0.88024 1.00000
  Y5 Y 0.84174 0.76162 0.55492 1.00000
  Y6 Y 0.15826 0.23838 0.44508 1.00000
  Y7 Y 0.84174 0.55492 0.76162 1.00000
  Y8 Y 0.15826 0.44508 0.23838 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.79736 0.20262 0.20262 1.00000
  Er3 Er 0.20264 0.79738 0.79738 1.00000
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