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TbHfSe3

Alexandria ALEX

Alex-ID: agm003707887 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
TbHfSe3
Alex-ID
agm003707887
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
476.45
ų
晶胞参数 a
3.8804
Å
晶胞参数 b
8.9284
Å
晶胞参数 c
13.7519
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
TbHfSe3
Tb
4.00 · 20.0%
Hf
4.00 · 20.0%
Se
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1183
eV/atom
形成能
-1.4642
eV/atom
校正后总能量
-129.5152
eV
原始总能量
-129.5152
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0531
eV
费米能级态密度
10.9005
总磁矩
0.0001
μB

其他信息

原型 ID

ABC3_4790_spg62

分解产物

Tb2Se3 HfSe HfSe2

计算时间

2022-04-17 21:48:31.368992

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: agm003707887).

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 agm003707887
data_agm003707887
_cell_length_a     3.88042
_cell_length_b     8.92842
_cell_length_c     13.75192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       476.44959
_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 0.25000 0.97210 0.33571 1.00000
  Tb2 Tb 0.75000 0.02790 0.66429 1.00000
  Tb3 Tb 0.75000 0.52790 0.83571 1.00000
  Tb4 Tb 0.25000 0.47210 0.16429 1.00000
  Hf1 Hf 0.25000 0.66239 0.54061 1.00000
  Hf2 Hf 0.75000 0.33761 0.45939 1.00000
  Hf3 Hf 0.75000 0.83761 0.04061 1.00000
  Hf4 Hf 0.25000 0.16239 0.95939 1.00000
  Se1 Se 0.75000 0.20134 0.28584 1.00000
  Se2 Se 0.25000 0.65391 0.97436 1.00000
  Se3 Se 0.25000 0.00741 0.12165 1.00000
  Se4 Se 0.25000 0.50741 0.37835 1.00000
  Se5 Se 0.25000 0.15391 0.52564 1.00000
  Se6 Se 0.75000 0.49259 0.62165 1.00000
  Se7 Se 0.25000 0.29866 0.78584 1.00000
  Se8 Se 0.75000 0.99259 0.87835 1.00000
  Se9 Se 0.75000 0.34609 0.02564 1.00000
  Se10 Se 0.75000 0.70134 0.21416 1.00000
  Se11 Se 0.75000 0.84609 0.47436 1.00000
  Se12 Se 0.25000 0.79866 0.71416 1.00000
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