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Er(Tm3Hg4)2

Alexandria ALEX

Alex-ID: agm072997534 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Er(Tm3Hg4)2
Alex-ID
agm072997534
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
394.15
ų
晶胞参数 a
7.6593
Å
晶胞参数 b
7.6593
Å
晶胞参数 c
7.6593
Å
α 角
71.86
°
β 角
71.86
°
γ 角
71.86
°

组成

元素组成（原子分数）
组成信息
化学式
Er(Tm3Hg4)2
Er
1.00 · 6.7%
Tm
6.00 · 40.0%
Hg
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1549
eV/atom
形成能
-0.2775
eV/atom
校正后总能量
-38.4414
eV
原始总能量
-38.4414
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
14.3013
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_38_spg148

分解产物

Tm3Hg4 Er3Hg5 TmHg

计算时间

2024-10-06 00:36:52.412195

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: agm072997534).

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 agm072997534
data_agm072997534
_cell_length_a     7.65930
_cell_length_b     7.65930
_cell_length_c     7.65930
_cell_angle_alpha  71.85546
_cell_angle_beta   71.85546
_cell_angle_gamma  71.85546
_cell_volume       394.14962
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.16869 0.64602 0.42248 1.00000
  Tm2 Tm 0.42248 0.16869 0.64602 1.00000
  Tm3 Tm 0.64602 0.42248 0.16869 1.00000
  Tm4 Tm 0.83131 0.35398 0.57752 1.00000
  Tm5 Tm 0.57752 0.83131 0.35398 1.00000
  Tm6 Tm 0.35398 0.57752 0.83131 1.00000
  Hg1 Hg 0.27331 0.27331 0.27331 1.00000
  Hg2 Hg 0.72669 0.72669 0.72669 1.00000
  Hg3 Hg 0.84094 0.04620 0.40457 1.00000
  Hg4 Hg 0.40457 0.84094 0.04620 1.00000
  Hg5 Hg 0.04620 0.40457 0.84094 1.00000
  Hg6 Hg 0.15906 0.95380 0.59543 1.00000
  Hg7 Hg 0.59543 0.15906 0.95380 1.00000
  Hg8 Hg 0.95380 0.59543 0.15906 1.00000
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