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NdY(ErHg2)2

Alexandria ALEX

Alex-ID: agm044287368 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
NdY(ErHg2)2
Alex-ID
agm044287368
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
208.89
ų
晶胞参数 a
5.2412
Å
晶胞参数 b
5.2412
Å
晶胞参数 c
7.6044
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
NdY(ErHg2)2
Nd
1.00 · 12.5%
Y
1.00 · 12.5%
Er
2.00 · 25.0%
Hg
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0034
eV/atom
形成能
-0.4539
eV/atom
校正后总能量
-25.4365
eV
原始总能量
-25.4365
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0093
eV
费米能级态密度
6.8099
总磁矩
0.6989
μB

其他信息

原型 ID

ABC2D4_262_spg65

分解产物

Y4ErHg5 NdErHg2 YEr4Hg5

计算时间

2024-12-24 02:13:45

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: agm044287368).

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 agm044287368
data_agm044287368
_cell_length_a     5.24118
_cell_length_b     5.24118
_cell_length_c     7.60440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.89277
_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 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.23548 1.00000
  Hg2 Hg 0.00000 0.50000 0.76452 1.00000
  Hg3 Hg 0.50000 0.00000 0.23548 1.00000
  Hg4 Hg 0.50000 0.00000 0.76452 1.00000
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