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La2Tb2Hg

Alexandria ALEX

Alex-ID: agm003401469 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
La2Tb2Hg
Alex-ID
agm003401469
元素数
3
位点数
10
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
348.70
ų
晶胞参数 a
5.1835
Å
晶胞参数 b
5.1835
Å
晶胞参数 c
13.4857
Å
α 角
101.08
°
β 角
101.08
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2Tb2Hg
La
4.00 · 40.0%
Tb
4.00 · 40.0%
Hg
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1869
eV/atom
形成能
-0.0151
eV/atom
校正后总能量
-39.1117
eV
原始总能量
-39.1117
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
20.0967
总磁矩
0.0074
μB

其他信息

原型 ID

AB2C2_108_spg141

分解产物

La7Tb Tb2Hg La2Hg

计算时间

2022-02-11 00:48:19.009862

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: agm003401469).

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 agm003401469
data_agm003401469
_cell_length_a     5.18352
_cell_length_b     5.18352
_cell_length_c     13.48566
_cell_angle_alpha  101.08039
_cell_angle_beta   101.08039
_cell_angle_gamma  90.00000
_cell_volume       348.70411
_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
  La1 La 0.82305 0.82305 0.64609 1.00000
  La2 La 0.57305 0.07305 0.14609 1.00000
  La3 La 0.92695 0.42695 0.85391 1.00000
  La4 La 0.17695 0.17695 0.35391 1.00000
  Tb1 Tb 0.42377 0.92377 0.84754 1.00000
  Tb2 Tb 0.67377 0.67377 0.34754 1.00000
  Tb3 Tb 0.32623 0.32623 0.65246 1.00000
  Tb4 Tb 0.07623 0.57623 0.15246 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.25000 0.75000 0.50000 1.00000
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