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TaHgSe2

Alexandria ALEX

Alex-ID: agm003144263 · 空间群: C2/c (#15)

基础信息

化学式
TaHgSe2
Alex-ID
agm003144263
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
231.02
ų
晶胞参数 a
10.9979
Å
晶胞参数 b
6.6454
Å
晶胞参数 c
6.6454
Å
α 角
61.73
°
β 角
115.58
°
γ 角
64.42
°

组成

元素组成(原子分数)
组成信息
化学式
TaHgSe2
Hg
2.00 · 25.0%
Se
4.00 · 50.0%
Ta
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2404
eV/atom
形成能
-0.3712
eV/atom
校正后总能量
-41.3594
eV
原始总能量
-41.3594
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0338
eV
费米能级态密度
3.1494
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_2784_spg15

分解产物

Hg TaSe2

计算时间

2015-10-09 22:34:51

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: agm003144263).

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 agm003144263
data_agm003144263
_cell_length_a     10.99789
_cell_length_b     6.64539
_cell_length_c     6.64539
_cell_angle_alpha  61.72730
_cell_angle_beta   115.57812
_cell_angle_gamma  64.42188
_cell_volume       231.01871
_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
  Hg1 Hg 0.06712 0.61796 0.88163 1.00000
  Hg2 Hg 0.56712 0.61837 0.88204 1.00000
  Se1 Se 0.10799 0.24814 0.56633 1.00000
  Se2 Se 0.60799 0.93367 0.25186 1.00000
  Se3 Se 0.52542 0.30465 0.50994 1.00000
  Se4 Se 0.02542 0.99006 0.19535 1.00000
  Ta1 Ta 0.31677 0.33037 0.59232 1.00000
  Ta2 Ta 0.81677 0.90768 0.16963 1.00000
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