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Tb2MgZn6

Alexandria ALEX

Alex-ID: agm005666192 · 空间群: P-3m1 (#164)

基础信息

化学式
Tb2MgZn6
Alex-ID
agm005666192
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
172.63
ų
晶胞参数 a
5.9649
Å
晶胞参数 b
5.7797
Å
晶胞参数 c
5.7814
Å
α 角
119.99
°
β 角
89.98
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2MgZn6
Tb
2.00 · 22.2%
Mg
1.00 · 11.1%
Zn
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0643
eV/atom
形成能
-0.2659
eV/atom
校正后总能量
-20.9221
eV
原始总能量
-20.9221
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
3.1724
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_687_spg164

分解产物

TbZn3 TbMgZn2 Tb13Zn58

计算时间

2023-07-08 17:19:07.268141

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: agm005666192).

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 agm005666192
data_agm005666192
_cell_length_a     5.96492
_cell_length_b     5.77970
_cell_length_c     5.78137
_cell_angle_alpha  119.99044
_cell_angle_beta   89.97971
_cell_angle_gamma  90.00000
_cell_volume       172.62873
_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 0.85425 0.66669 0.33339 1.00000
  Tb2 Tb 0.14575 0.33331 0.66661 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.34356 0.35897 0.17942 1.00000
  Zn2 Zn 0.34371 0.82039 0.64079 1.00000
  Zn3 Zn 0.34356 0.82045 0.17942 1.00000
  Zn4 Zn 0.65644 0.64103 0.82058 1.00000
  Zn5 Zn 0.65629 0.17961 0.35921 1.00000
  Zn6 Zn 0.65644 0.17955 0.82058 1.00000
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