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Tb6In5Hg

Alexandria ALEX

Alex-ID: agm006115841 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Tb6In5Hg
Alex-ID
agm006115841
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
321.44
ų
晶胞参数 a
5.3485
Å
晶胞参数 b
7.4878
Å
晶胞参数 c
8.4806
Å
α 角
90.00
°
β 角
71.16
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
Tb6In5Hg
Tb
6.00 · 50.0%
Hg
1.00 · 8.3%
In
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4595
eV/atom
校正后总能量
-47.5169
eV
原始总能量
-47.5169
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
8.6849
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Tb6In5Hg

计算时间

2023-09-17 01:37:59.003205

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: agm006115841).

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 agm006115841
data_agm006115841
_cell_length_a     5.34850
_cell_length_b     7.48784
_cell_length_c     8.48059
_cell_angle_alpha  89.99816
_cell_angle_beta   71.15794
_cell_angle_gamma  89.99311
_cell_volume       321.43676
_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 0.83239 0.75144 0.33081 1.00000
  Tb2 Tb 0.83239 0.24856 0.33081 1.00000
  Tb3 Tb 0.50000 0.24702 0.00000 1.00000
  Tb4 Tb 0.50000 0.75298 1.00000 1.00000
  Tb5 Tb 0.16761 0.75144 0.66919 1.00000
  Tb6 Tb 0.16761 0.24856 0.66919 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66965 0.50000 0.66576 1.00000
  In2 In 0.33121 1.00000 0.33213 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66879 0.00000 0.66787 1.00000
  In5 In 0.33035 0.50000 0.33424 1.00000
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