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Tb2Y6Er3Zr

Alexandria ALEX

Alex-ID: agm004631002 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Y6Er3Zr
Alex-ID
agm004631002
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
368.90
ų
晶胞参数 a
6.0893
Å
晶胞参数 b
6.0893
Å
晶胞参数 c
11.6540
Å
α 角
94.97
°
β 角
94.97
°
γ 角
119.92
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Y6Er3Zr
Tb
2.00 · 16.7%
Y
6.00 · 50.0%
Er
3.00 · 25.0%
Zr
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0569
eV/atom
形成能
0.0514
eV/atom
校正后总能量
-69.6624
eV
原始总能量
-69.6624
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
16.1000
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

Tb3(YEr2)2 Tb5Y Y5Er Zr

计算时间

2022-06-30 22:22:58.456164

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: agm004631002).

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 agm004631002
data_agm004631002
_cell_length_a     6.08930
_cell_length_b     6.08930
_cell_length_c     11.65401
_cell_angle_alpha  94.96944
_cell_angle_beta   94.96944
_cell_angle_gamma  119.91629
_cell_volume       368.89834
_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 0.33317 0.66683 0.00000 1.00000
  Tb2 Tb 0.66683 0.33317 0.00000 1.00000
  Y1 Y 0.91806 0.59092 0.75392 1.00000
  Y2 Y 0.75499 0.75499 0.24561 1.00000
  Y3 Y 0.08194 0.40908 0.24608 1.00000
  Y4 Y 0.59092 0.91806 0.75392 1.00000
  Y5 Y 0.24501 0.24501 0.75439 1.00000
  Y6 Y 0.40908 0.08194 0.24608 1.00000
  Er1 Er 0.16657 0.83343 0.50000 1.00000
  Er2 Er 0.83343 0.16657 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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