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Tb2HfMnS6

Alexandria ALEX

Alex-ID: agm004959902 · 空间群: R3 (#146)

基础信息

化学式
Tb2HfMnS6
Alex-ID
agm004959902
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
229.47
ų
晶胞参数 a
6.6847
Å
晶胞参数 b
6.6851
Å
晶胞参数 c
7.0751
Å
α 角
61.81
°
β 角
61.81
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2HfMnS6
Tb
2.00 · 20.0%
Hf
1.00 · 10.0%
Mn
1.00 · 10.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0536
eV/atom
形成能
-1.9748
eV/atom
校正后总能量
-72.9005
eV
原始总能量
-68.9198
eV

电子结构

间接带隙
1.2051
eV
直接带隙
1.3018
eV
费米能级态密度
-0.0018
总磁矩
5.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Tb2S3 HfS2 MnS

计算时间

2022-08-03 00:22:02.891563

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: agm004959902).

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 agm004959902
data_agm004959902
_cell_length_a     6.68471
_cell_length_b     6.68513
_cell_length_c     7.07508
_cell_angle_alpha  61.80990
_cell_angle_beta   61.80918
_cell_angle_gamma  59.99214
_cell_volume       229.47410
_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 0.51878 0.51875 0.44375 1.00000
  Tb2 Tb 0.02263 0.02266 0.93210 1.00000
  Hf1 Hf 0.82183 0.82182 0.53451 1.00000
  Mn1 Mn 0.31567 0.31564 0.05296 1.00000
  S1 S 0.59912 0.19980 0.25762 1.00000
  S2 S 0.19973 0.94342 0.25766 1.00000
  S3 S 0.94348 0.59915 0.25762 1.00000
  S4 S 0.45481 0.69729 0.75961 1.00000
  S5 S 0.69722 0.08828 0.75970 1.00000
  S6 S 0.08833 0.45479 0.75968 1.00000
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