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Tb6Ho3Er2Mg

Alexandria ALEX

Alex-ID: agm004652000 · 空间群: C2/m (#12)

基础信息

化学式
Tb6Ho3Er2Mg
Alex-ID
agm004652000
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
369.24
ų
晶胞参数 a
6.1094
Å
晶胞参数 b
6.1094
Å
晶胞参数 c
11.6105
Å
α 角
95.07
°
β 角
95.07
°
γ 角
120.04
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6Ho3Er2Mg
Tb
6.00 · 50.0%
Ho
3.00 · 25.0%
Er
2.00 · 16.7%
Mg
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0487
eV/atom
形成能
0.0286
eV/atom
校正后总能量
-51.9068
eV
原始总能量
-51.9068
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
15.4334
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

Tb2Ho HoEr5 TbErMg TbHoMg

计算时间

2022-06-27 22:07:52.550211

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: agm004652000).

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 agm004652000
data_agm004652000
_cell_length_a     6.10943
_cell_length_b     6.10943
_cell_length_c     11.61051
_cell_angle_alpha  95.06961
_cell_angle_beta   95.06961
_cell_angle_gamma  120.04065
_cell_volume       369.23811
_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 0.91815 0.58507 0.75194 1.00000
  Tb2 Tb 0.74854 0.74854 0.24936 1.00000
  Tb3 Tb 0.08185 0.41493 0.24806 1.00000
  Tb4 Tb 0.58507 0.91815 0.75194 1.00000
  Tb5 Tb 0.25146 0.25146 0.75064 1.00000
  Tb6 Tb 0.41493 0.08185 0.24806 1.00000
  Ho1 Ho 0.16619 0.83381 0.50000 1.00000
  Ho2 Ho 0.83381 0.16619 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33378 0.66622 0.00000 1.00000
  Er2 Er 0.66622 0.33378 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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