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Er4Ag4Hg3

Alexandria ALEX

Alex-ID: agm005709280 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Er4Ag4Hg3
Alex-ID
agm005709280
元素数
3
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
248.03
ų
晶胞参数 a
3.7390
Å
晶胞参数 b
3.7390
Å
晶胞参数 c
17.9359
Å
α 角
95.97
°
β 角
95.97
°
γ 角
89.98
°

组成

元素组成（原子分数）
组成信息
化学式
Er4Ag4Hg3
Er
4.00 · 36.4%
Ag
4.00 · 36.4%
Hg
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0112
eV/atom
形成能
-0.3485
eV/atom
校正后总能量
-34.5727
eV
原始总能量
-34.5727
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0728
eV
费米能级态密度
3.7285
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_55_spg71

分解产物

Er3Hg4 ErAg2 Er3Hg5

计算时间

2023-06-29 19:33:15.395037

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: agm005709280).

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 agm005709280
data_agm005709280
_cell_length_a     3.73902
_cell_length_b     3.73902
_cell_length_c     17.93595
_cell_angle_alpha  95.96521
_cell_angle_beta   95.96602
_cell_angle_gamma  89.98401
_cell_volume       248.02656
_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
  Er1 Er 0.55022 0.55015 0.10036 1.00000
  Er2 Er 0.44978 0.44988 0.89964 1.00000
  Er3 Er 0.81512 0.81527 0.63033 1.00000
  Er4 Er 0.18484 0.18475 0.36967 1.00000
  Ag1 Ag 0.09538 0.09526 0.19057 1.00000
  Ag2 Ag 0.26958 0.26967 0.53958 1.00000
  Ag3 Ag 0.73038 0.73036 0.46042 1.00000
  Ag4 Ag 0.90461 0.90477 0.80943 1.00000
  Hg1 Hg 0.63885 0.63874 0.27747 1.00000
  Hg2 Hg 0.36111 0.36129 0.72252 1.00000
  Hg3 Hg 0.00001 0.00002 0.00001 1.00000
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