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Ag2HgGeTe4

Alexandria ALEX

Alex-ID: agm051007122 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
Ag2HgGeTe4
Alex-ID
agm051007122
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
530.87
ų
晶胞参数 a
7.4856
Å
晶胞参数 b
7.8488
Å
晶胞参数 c
9.0357
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
Ag2HgGeTe4
Ag
4.00 · 25.0%
Hg
2.00 · 12.5%
Ge
2.00 · 12.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-0.0971
eV/atom
校正后总能量
-48.0492
eV
原始总能量
-48.0492
eV

电子结构

间接带隙
0.1242
eV
直接带隙
0.1905
eV
费米能级态密度
0.9331
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_5_spg31

分解产物

Ag2HgGeTe4

计算时间

2024-12-21 12:12:30

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: agm051007122).

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 agm051007122
data_agm051007122
_cell_length_a     7.48556
_cell_length_b     7.84884
_cell_length_c     9.03566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       530.87170
_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
  Ag1 Ag 0.49200 0.32278 0.25370 1.00000
  Ag2 Ag 0.99200 0.67722 0.75370 1.00000
  Ag3 Ag 0.99200 0.67722 0.24630 1.00000
  Ag4 Ag 0.49200 0.32278 0.74630 1.00000
  Hg1 Hg 0.97540 0.14869 0.50000 1.00000
  Hg2 Hg 0.47540 0.85131 0.00000 1.00000
  Ge1 Ge 0.47949 0.83193 0.50000 1.00000
  Ge2 Ge 0.97949 0.16807 0.00000 1.00000
  Te1 Te 0.36378 0.14871 0.50000 1.00000
  Te2 Te 0.86378 0.85129 0.00000 1.00000
  Te3 Te 0.83374 0.81116 0.50000 1.00000
  Te4 Te 0.33374 0.18884 0.00000 1.00000
  Te5 Te 0.86372 0.33778 0.23593 1.00000
  Te6 Te 0.86372 0.33778 0.76407 1.00000
  Te7 Te 0.36372 0.66222 0.73593 1.00000
  Te8 Te 0.36372 0.66222 0.26407 1.00000
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