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TbEr2Zr7

Alexandria ALEX

Alex-ID: agm012135259 · 空间群: C2/m (#12)

基础信息

化学式
TbEr2Zr7
Alex-ID
agm012135259
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
252.80
ų
晶胞参数 a
7.9399
Å
晶胞参数 b
7.9399
Å
晶胞参数 c
6.6209
Å
α 角
78.01
°
β 角
78.01
°
γ 角
38.38
°

组成

元素组成(原子分数)
组成信息
化学式
TbEr2Zr7
Tb
1.00 · 10.0%
Er
2.00 · 20.0%
Zr
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.0526
eV/atom
形成能
0.0512
eV/atom
校正后总能量
-73.0828
eV
原始总能量
-73.0828
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
10.2278
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C7_312_spg71

分解产物

TbEr2 Zr

计算时间

2024-06-02 07:55:48.613844

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: agm012135259).

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 agm012135259
data_agm012135259
_cell_length_a     7.93990
_cell_length_b     7.93990
_cell_length_c     6.62088
_cell_angle_alpha  78.00702
_cell_angle_beta   78.00702
_cell_angle_gamma  38.38080
_cell_volume       252.80343
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.78744 0.78744 0.85151 1.00000
  Er2 Er 0.21256 0.21256 0.14849 1.00000
  Zr1 Zr 0.21166 0.21166 0.63536 1.00000
  Zr2 Zr 0.78834 0.78834 0.36464 1.00000
  Zr3 Zr 0.59445 0.59445 0.21365 1.00000
  Zr4 Zr 0.40555 0.40555 0.78635 1.00000
  Zr5 Zr 0.40092 0.40092 0.30857 1.00000
  Zr6 Zr 0.59908 0.59908 0.69143 1.00000
  Zr7 Zr 0.00000 0.00000 0.50000 1.00000
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