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NdErHg4

Alexandria ALEX

Alex-ID: agm005778364 · 空间群: C2/m (#12)

基础信息

化学式
NdErHg4
Alex-ID
agm005778364
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
154.54
ų
晶胞参数 a
3.8808
Å
晶胞参数 b
5.6522
Å
晶胞参数 c
8.1105
Å
α 角
101.28
°
β 角
76.16
°
γ 角
69.92
°

组成

元素组成(原子分数)
组成信息
化学式
NdErHg4
Nd
1.00 · 16.7%
Er
1.00 · 16.7%
Hg
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0815
eV/atom
形成能
-0.3046
eV/atom
校正后总能量
-12.6068
eV
原始总能量
-12.6068
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0576
eV
费米能级态密度
4.1494
总磁矩
-0.0005
μB

其他信息

原型 ID

ABC4_1110_spg12

分解产物

NdHg2 Er3Hg5 NdHg3

计算时间

2023-07-30 18:33:45.917004

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: agm005778364).

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 agm005778364
data_agm005778364
_cell_length_a     3.88084
_cell_length_b     5.65225
_cell_length_c     8.11051
_cell_angle_alpha  101.27874
_cell_angle_beta   76.15784
_cell_angle_gamma  69.92188
_cell_volume       154.53675
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.82426 0.50779 0.84369 1.00000
  Hg2 Hg 0.34539 0.98777 0.32145 1.00000
  Hg3 Hg 0.17574 0.49221 0.15631 1.00000
  Hg4 Hg 0.65461 0.01223 0.67855 1.00000
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