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Tb3ErHg4

Alexandria ALEX

Alex-ID: agm017198472 · 空间群: R-3m (#166)

基础信息

化学式
Tb3ErHg4
Alex-ID
agm017198472
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
207.00
ų
晶胞参数 a
9.1184
Å
晶胞参数 b
9.1184
Å
晶胞参数 c
9.1184
Å
α 角
33.62
°
β 角
33.62
°
γ 角
33.62
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3ErHg4
Tb
3.00 · 37.5%
Er
1.00 · 12.5%
Hg
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0069
eV/atom
形成能
-0.4444
eV/atom
校正后总能量
-23.4585
eV
原始总能量
-23.4584
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
10.0986
总磁矩
0.0051
μB

其他信息

原型 ID

AB3C4_9_spg5

分解产物

TbEr4Hg5 TbHg

计算时间

2024-11-27 01:40:27.665033

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: agm017198472).

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 agm017198472
data_agm017198472
_cell_length_a     9.11837
_cell_length_b     9.11837
_cell_length_c     9.11837
_cell_angle_alpha  33.61592
_cell_angle_beta   33.61592
_cell_angle_gamma  33.61592
_cell_volume       206.99696
_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
  Tb2 Tb 0.24954 0.24954 0.24954 1.00000
  Tb3 Tb 0.75046 0.75046 0.75046 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.87445 0.87445 0.87445 1.00000
  Hg2 Hg 0.62440 0.62440 0.62440 1.00000
  Hg3 Hg 0.12555 0.12555 0.12555 1.00000
  Hg4 Hg 0.37560 0.37560 0.37560 1.00000
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