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Tb4Y7Er2

Alexandria ALEX

Alex-ID: agm005639366 · 空间群: P-31m (#162)

基础信息

化学式
Tb4Y7Er2
Alex-ID
agm005639366
元素数
3
位点数
13
空间群
P-31m (#162)
晶系
trigonal
体积
424.77
ų
晶胞参数 a
6.0863
Å
晶胞参数 b
6.0864
Å
晶胞参数 c
13.2405
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Y7Er2
Tb
4.00 · 30.8%
Y
7.00 · 53.8%
Er
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.1752
eV/atom
形成能
0.1695
eV/atom
校正后总能量
-70.6924
eV
原始总能量
-70.6924
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
18.3355
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C7_84_spg162

分解产物

Tb3(YEr2)2 Tb5Y Y5Er

计算时间

2023-06-16 14:20:45.882085

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: agm005639366).

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 agm005639366
data_agm005639366
_cell_length_a     6.08634
_cell_length_b     6.08636
_cell_length_c     13.24052
_cell_angle_alpha  89.99888
_cell_angle_beta   90.00193
_cell_angle_gamma  119.99989
_cell_volume       424.76603
_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 0.00003 1.00000 0.60635 1.00000
  Tb2 Tb 0.99997 0.00000 0.39365 1.00000
  Tb3 Tb 0.66666 0.33333 0.50000 1.00000
  Tb4 Tb 0.33334 0.66667 0.50000 1.00000
  Y1 Y 0.99999 0.64298 0.78457 1.00000
  Y2 Y 0.00001 0.35702 0.21543 1.00000
  Y3 Y 1.00000 0.00000 0.00000 1.00000
  Y4 Y 0.64299 0.00000 0.78457 1.00000
  Y5 Y 0.35701 1.00000 0.21543 1.00000
  Y6 Y 0.64299 0.64298 0.21543 1.00000
  Y7 Y 0.35701 0.35702 0.78457 1.00000
  Er1 Er 0.66667 0.33333 0.00000 1.00000
  Er2 Er 0.33333 0.66667 0.00000 1.00000
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