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Sm3ErHg4

Alexandria ALEX

Alex-ID: agm039388024 · 空间群: P4/mmm (#123)

基础信息

化学式
Sm3ErHg4
Alex-ID
agm039388024
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
214.34
ų
晶胞参数 a
5.3050
Å
晶胞参数 b
5.3050
Å
晶胞参数 c
7.6159
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
Sm3ErHg4
Sm
3.00 · 37.5%
Er
1.00 · 12.5%
Hg
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0037
eV/atom
形成能
-0.4403
eV/atom
校正后总能量
-23.6995
eV
原始总能量
-23.6995
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
8.8726
总磁矩
1.2465
μB

其他信息

原型 ID

AB3C4_67_spg6

分解产物

SmErHg2 SmHg

计算时间

2024-11-09 00:39:20.589183

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: agm039388024).

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 agm039388024
data_agm039388024
_cell_length_a     5.30503
_cell_length_b     5.30503
_cell_length_c     7.61594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.33826
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.75803 1.00000
  Hg2 Hg 0.00000 0.50000 0.24197 1.00000
  Hg3 Hg 0.50000 0.00000 0.24197 1.00000
  Hg4 Hg 0.50000 0.00000 0.75803 1.00000
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