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LaTb3Hg2

Alexandria ALEX

Alex-ID: agm017171329 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
LaTb3Hg2
Alex-ID
agm017171329
元素数
3
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
352.45
ų
晶胞参数 a
5.1530
Å
晶胞参数 b
7.2468
Å
晶胞参数 c
9.4384
Å
α 角
90.00
°
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
LaTb3Hg2
La
2.00 · 16.7%
Tb
6.00 · 50.0%
Hg
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0181
eV/atom
形成能
-0.3158
eV/atom
校正后总能量
-42.8820
eV
原始总能量
-42.8820
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0187
eV
费米能级态密度
7.4277
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2076_spg26

分解产物

Tb2Hg La2Hg

计算时间

2025-01-18 11:07:46

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: agm017171329).

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 agm017171329
data_agm017171329
_cell_length_a     5.15299
_cell_length_b     7.24678
_cell_length_c     9.43837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.45294
_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 0.00000 0.48570 0.55813 1.00000
  La2 La 0.00000 0.98570 0.44187 1.00000
  Tb1 Tb 0.50000 0.51434 0.94165 1.00000
  Tb2 Tb 0.50000 0.01434 0.05835 1.00000
  Tb3 Tb 0.00000 0.33292 0.16886 1.00000
  Tb4 Tb 0.00000 0.83292 0.83114 1.00000
  Tb5 Tb 0.50000 0.66515 0.31892 1.00000
  Tb6 Tb 0.50000 0.16515 0.68108 1.00000
  Hg1 Hg 0.00000 0.25639 0.85572 1.00000
  Hg2 Hg 0.00000 0.75639 0.14428 1.00000
  Hg3 Hg 0.50000 0.74437 0.65155 1.00000
  Hg4 Hg 0.50000 0.24437 0.34845 1.00000
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