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TbCeHg6

Alexandria ALEX

Alex-ID: agm003772669 · 空间群: P-6m2 (#187)

基础信息

化学式
TbCeHg6
Alex-ID
agm003772669
元素数
3
位点数
8
空间群
P-6m2 (#187)
晶系
hexagonal
体积
199.87
ų
晶胞参数 a
5.0413
Å
晶胞参数 b
6.7645
Å
晶胞参数 c
6.7645
Å
α 角
119.95
°
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
TbCeHg6
Tb
1.00 · 12.5%
Ce
1.00 · 12.5%
Hg
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0392
eV/atom
形成能
-0.2812
eV/atom
校正后总能量
-14.9813
eV
原始总能量
-14.9813
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
12.2891
总磁矩
1.1494
μB

其他信息

原型 ID

ABC6_41_spg38

分解产物

TbCeHg4 Hg

计算时间

2022-04-19 23:21:01.342318

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: agm003772669).

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 agm003772669
data_agm003772669
_cell_length_a     5.04128
_cell_length_b     6.76454
_cell_length_c     6.76454
_cell_angle_alpha  119.95180
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.87465
_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 0.08502 0.91498 1.00000
  Ce1 Ce 0.50000 0.41517 0.58483 1.00000
  Hg1 Hg 0.00000 0.07527 0.41173 1.00000
  Hg2 Hg 0.00000 0.58827 0.92473 1.00000
  Hg3 Hg 0.00000 0.58504 0.41496 1.00000
  Hg4 Hg 0.50000 0.41837 0.08553 1.00000
  Hg5 Hg 0.50000 0.91447 0.58163 1.00000
  Hg6 Hg 0.50000 0.91808 0.08192 1.00000
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