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TmAg2Hg5

Alexandria ALEX

Alex-ID: agm003477902 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
TmAg2Hg5
Alex-ID
agm003477902
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
373.14
ų
晶胞参数 a
7.6664
Å
晶胞参数 b
7.6664
Å
晶胞参数 c
8.3483
Å
α 角
117.33
°
β 角
117.33
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TmAg2Hg5
Tm
2.00 · 12.5%
Ag
4.00 · 25.0%
Hg
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1241
eV/atom
形成能
-0.0147
eV/atom
校正后总能量
-24.1923
eV
原始总能量
-24.1923
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.4372
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_62_spg140

分解产物

TmAgHg2 Hg Ag

计算时间

2022-02-20 08:09:09.342289

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: agm003477902).

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 agm003477902
data_agm003477902
_cell_length_a     7.66639
_cell_length_b     7.66639
_cell_length_c     8.34833
_cell_angle_alpha  117.33274
_cell_angle_beta   117.33274
_cell_angle_gamma  90.00000
_cell_volume       373.14456
_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
  Tm1 Tm 0.75000 0.75000 0.50000 1.00000
  Tm2 Tm 0.25000 0.25000 0.50000 1.00000
  Ag1 Ag 0.13767 0.36233 1.00000 1.00000
  Ag2 Ag 0.63767 0.13767 0.00000 1.00000
  Ag3 Ag 0.36233 0.86233 1.00000 1.00000
  Ag4 Ag 0.86233 0.63767 0.00000 1.00000
  Hg1 Hg 0.49864 0.69188 0.69052 1.00000
  Hg2 Hg 0.80812 0.00136 0.30948 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.50000 0.50000 0.00000 1.00000
  Hg5 Hg 0.19188 0.99864 0.69052 1.00000
  Hg6 Hg 0.69188 0.19188 0.69052 1.00000
  Hg7 Hg 0.99864 0.49864 0.69052 1.00000
  Hg8 Hg 0.30812 0.80812 0.30948 1.00000
  Hg9 Hg 0.00136 0.50136 0.30948 1.00000
  Hg10 Hg 0.50136 0.30812 0.30948 1.00000
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