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Hg(Te2As)2

Alexandria ALEX

Alex-ID: agm003454115 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Hg(Te2As)2
Alex-ID
agm003454115
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
407.71
ų
晶胞参数 a
4.1979
Å
晶胞参数 b
6.9203
Å
晶胞参数 c
14.7285
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.66
°

组成

元素组成（原子分数）
组成信息
化学式
Hg(Te2As)2
Hg
2.00 · 14.3%
Te
8.00 · 57.1%
As
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1385
eV/atom
形成能
0.0878
eV/atom
校正后总能量
-43.2237
eV
原始总能量
-43.2237
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0461
eV
费米能级态密度
6.0141
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_20_spg63

分解产物

Te3As2 HgTe

计算时间

2022-02-16 01:36:32.240511

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: agm003454115).

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 agm003454115
data_agm003454115
_cell_length_a     4.19790
_cell_length_b     6.92026
_cell_length_c     14.72847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.65623
_cell_volume       407.71484
_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 0.59072 0.18143 0.75000 1.00000
  Hg2 Hg 0.40928 0.81857 0.25000 1.00000
  Te1 Te 0.77542 0.55085 0.11779 1.00000
  Te2 Te 0.77542 0.55085 0.38221 1.00000
  Te3 Te 0.22458 0.44915 0.88221 1.00000
  Te4 Te 0.22458 0.44915 0.61779 1.00000
  Te5 Te 0.94261 0.88522 0.75000 1.00000
  Te6 Te 0.05739 0.11478 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
  As1 As 0.13965 0.27929 0.43948 1.00000
  As2 As 0.86035 0.72071 0.93948 1.00000
  As3 As 0.13965 0.27929 0.06052 1.00000
  As4 As 0.86035 0.72071 0.56052 1.00000
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