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Tb2Sm3Hg4

Alexandria ALEX

Alex-ID: agm003336622 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
Tb2Sm3Hg4
Alex-ID
agm003336622
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
523.46
ų
晶胞参数 a
6.9355
Å
晶胞参数 b
8.0772
Å
晶胞参数 c
9.9670
Å
α 角
90.00
°
β 角
110.36
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Sm3Hg4
Tb
4.00 · 22.2%
Sm
6.00 · 33.3%
Hg
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1365
eV/atom
形成能
-0.2693
eV/atom
校正后总能量
-54.6052
eV
原始总能量
-54.6052
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.4342
总磁矩
0.0004
μB

其他信息

原型 ID

A2B3C4_75_spg64

分解产物

Tb2Hg SmHg

计算时间

2022-01-30 04:35:48.640313

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: agm003336622).

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 agm003336622
data_agm003336622
_cell_length_a     6.93549
_cell_length_b     8.07719
_cell_length_c     9.96697
_cell_angle_alpha  90.00000
_cell_angle_beta   110.36038
_cell_angle_gamma  90.00000
_cell_volume       523.45903
_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 0.09401 0.58569 0.18802 1.00000
  Tb2 Tb 0.90599 0.41431 0.81198 1.00000
  Tb3 Tb 0.40599 0.08569 0.81198 1.00000
  Tb4 Tb 0.59401 0.91431 0.18802 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.51081 0.75000 0.52163 1.00000
  Sm4 Sm 0.98919 0.25000 0.47837 1.00000
  Sm5 Sm 0.48919 0.25000 0.47837 1.00000
  Sm6 Sm 0.01081 0.75000 0.52163 1.00000
  Hg1 Hg 0.67946 0.75000 0.85892 1.00000
  Hg2 Hg 0.82054 0.25000 0.14108 1.00000
  Hg3 Hg 0.32054 0.25000 0.14108 1.00000
  Hg4 Hg 0.17946 0.75000 0.85892 1.00000
  Hg5 Hg 0.16176 0.96317 0.32351 1.00000
  Hg6 Hg 0.83824 0.03683 0.67649 1.00000
  Hg7 Hg 0.33824 0.46317 0.67649 1.00000
  Hg8 Hg 0.66176 0.53683 0.32351 1.00000
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