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Hg3TeH4

Alexandria ALEX

Alex-ID: agm006063243 · 空间群: C2/m (#12)

基础信息

化学式
Hg3TeH4
Alex-ID
agm006063243
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
155.13
ų
晶胞参数 a
6.8956
Å
晶胞参数 b
5.3701
Å
晶胞参数 c
5.8311
Å
α 角
111.03
°
β 角
120.81
°
γ 角
99.90
°

组成

元素组成(原子分数)
组成信息
化学式
Hg3TeH4
Hg
3.00 · 37.5%
Te
1.00 · 12.5%
H
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.4037
eV/atom
形成能
0.3237
eV/atom
校正后总能量
-14.5940
eV
原始总能量
-14.5940
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2815
eV
费米能级态密度
1.6348
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_693_spg12

分解产物

Hg HgTe HgH4

计算时间

2023-07-10 09:40:31.651887

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: agm006063243).

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 agm006063243
data_agm006063243
_cell_length_a     6.89563
_cell_length_b     5.37008
_cell_length_c     5.83108
_cell_angle_alpha  111.02721
_cell_angle_beta   120.80885
_cell_angle_gamma  99.90163
_cell_volume       155.12980
_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 0.82750 0.82752 0.65504 1.00000
  Hg2 Hg 0.17250 0.17248 0.34496 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  H1 H 0.66742 0.91587 0.33186 1.00000
  H2 H 0.33258 0.08413 0.66814 1.00000
  H3 H 0.33556 0.58401 0.66814 1.00000
  H4 H 0.66444 0.41599 0.33186 1.00000
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