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Tb6SmHg

Alexandria ALEX

Alex-ID: agm003769769 · 空间群: R-3 (#148)

基础信息

化学式
Tb6SmHg
Alex-ID
agm003769769
元素数
3
位点数
8
空间群
R-3 (#148)
晶系
trigonal
体积
250.72
ų
晶胞参数 a
9.3212
Å
晶胞参数 b
8.5678
Å
晶胞参数 c
6.3282
Å
α 角
47.42
°
β 角
42.58
°
γ 角
57.03
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6SmHg
Tb
6.00 · 75.0%
Sm
1.00 · 12.5%
Hg
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1278
eV/atom
形成能
-0.0002
eV/atom
校正后总能量
-32.8803
eV
原始总能量
-32.8803
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
9.1880
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_251_spg166

分解产物

Tb5Sm Tb2Sm Tb2Hg

计算时间

2022-04-20 06:57:07.797849

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: agm003769769).

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 agm003769769
data_agm003769769
_cell_length_a     9.32122
_cell_length_b     8.56778
_cell_length_c     6.32817
_cell_angle_alpha  47.41735
_cell_angle_beta   42.58347
_cell_angle_gamma  57.02890
_cell_volume       250.71965
_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 0.04095 0.44014 0.75881 1.00000
  Tb2 Tb 0.76022 0.95929 0.72032 1.00000
  Tb3 Tb 0.56029 0.23988 0.15928 1.00000
  Tb4 Tb 0.23978 0.04071 0.27968 1.00000
  Tb5 Tb 0.95905 0.55986 0.24119 1.00000
  Tb6 Tb 0.43971 0.76012 0.84072 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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