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Tb4Er3Sc2

Alexandria ALEX

Alex-ID: agm003333129 · 空间群: Cccm (#66)

基础信息

化学式
Tb4Er3Sc2
Alex-ID
agm003333129
元素数
3
位点数
18
空间群
Cccm (#66)
晶系
orthorhombic
体积
535.78
ų
晶胞参数 a
6.8795
Å
晶胞参数 b
9.4690
Å
晶胞参数 c
9.4690
Å
α 角
60.30
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Er3Sc2
Tb
8.00 · 44.4%
Er
6.00 · 33.3%
Sc
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0672
eV/atom
形成能
0.0638
eV/atom
校正后总能量
-88.6138
eV
原始总能量
-88.6138
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
26.7045
总磁矩
-0.0002
μB

其他信息

原型 ID

A2B3C4_520_spg66

分解产物

Tb5Er4 Tb5Er Sc

计算时间

2022-02-02 04:15:28.234218

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: agm003333129).

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 agm003333129
data_agm003333129
_cell_length_a     6.87954
_cell_length_b     9.46899
_cell_length_c     9.46900
_cell_angle_alpha  60.29576
_cell_angle_beta   89.99914
_cell_angle_gamma  89.99918
_cell_volume       535.77679
_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 0.49999 0.82276 0.15860 1.00000
  Tb2 Tb 0.00001 0.84138 0.17724 1.00000
  Tb3 Tb 0.50001 0.17724 0.84140 1.00000
  Tb4 Tb 0.99999 0.15862 0.82276 1.00000
  Tb5 Tb 0.99998 0.18340 0.47347 1.00000
  Tb6 Tb 0.50003 0.52652 0.81660 1.00000
  Tb7 Tb 0.00002 0.81660 0.52653 1.00000
  Tb8 Tb 0.49997 0.47348 0.18340 1.00000
  Er1 Er 0.75000 0.16833 0.16820 1.00000
  Er2 Er 0.75001 0.83170 0.83178 1.00000
  Er3 Er 0.25000 0.83167 0.83180 1.00000
  Er4 Er 0.24999 0.16830 0.16822 1.00000
  Er5 Er 0.25000 0.50000 0.49999 1.00000
  Er6 Er 0.75000 0.50000 0.50001 1.00000
  Sc1 Sc 0.49997 0.14851 0.52382 1.00000
  Sc2 Sc 0.00003 0.47620 0.85149 1.00000
  Sc3 Sc 0.50003 0.85149 0.47618 1.00000
  Sc4 Sc 0.99997 0.52380 0.14851 1.00000
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