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CeTlHg4

Alexandria ALEX

Alex-ID: agm003751990 · 空间群: P4/mmm (#123)

基础信息

化学式
CeTlHg4
Alex-ID
agm003751990
元素数
3
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
188.89
ų
晶胞参数 a
4.4728
Å
晶胞参数 b
4.4858
Å
晶胞参数 c
9.4144
Å
α 角
89.94
°
β 角
90.01
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
CeTlHg4
Ce
1.00 · 16.7%
Tl
1.00 · 16.7%
Hg
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.2021
eV/atom
形成能
0.0232
eV/atom
校正后总能量
-9.6046
eV
原始总能量
-9.6046
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
9.9936
总磁矩
1.3777
μB

其他信息

原型 ID

ABC4_1114_spg123

分解产物

Tl4Hg3 CeHg3 Hg

计算时间

2022-04-18 08:49:16.444973

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: agm003751990).

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 agm003751990
data_agm003751990
_cell_length_a     4.47277
_cell_length_b     4.48581
_cell_length_c     9.41443
_cell_angle_alpha  89.93869
_cell_angle_beta   90.00867
_cell_angle_gamma  89.97281
_cell_volume       188.89096
_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
  Ce1 Ce 0.50132 0.49725 0.99812 1.00000
  Tl1 Tl 0.00132 0.99724 0.49818 1.00000
  Hg1 Hg 0.50130 0.99732 0.24512 1.00000
  Hg2 Hg 0.50126 0.99728 0.75115 1.00000
  Hg3 Hg 0.00127 0.49746 0.75033 1.00000
  Hg4 Hg 0.00132 0.49717 0.24593 1.00000
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