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Er3Ni2RhPb3

Alexandria ALEX

Alex-ID: agm034723062 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Er3Ni2RhPb3
Alex-ID
agm034723062
元素数
4
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
191.60
ų
晶胞参数 a
7.5077
Å
晶胞参数 b
7.5077
Å
晶胞参数 c
3.9251
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er3Ni2RhPb3
Er
3.00 · 33.3%
Ni
2.00 · 22.2%
Rh
1.00 · 11.1%
Pb
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0269
eV/atom
形成能
-0.4922
eV/atom
校正后总能量
-48.1627
eV
原始总能量
-48.1627
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
4.3139
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D3_28_spg189

分解产物

ErNi3 Er2Ni2Pb Er4Rh2Pb5 Pb

计算时间

2024-12-19 09:08:12

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: agm034723062).

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 agm034723062
data_agm034723062
_cell_length_a     7.50766
_cell_length_b     7.50766
_cell_length_c     3.92511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.59819
_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 0.59769 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.59769 0.00000 1.00000
  Er3 Er 0.40231 0.40231 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.50000 1.00000
  Ni2 Ni 0.33333 0.66667 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.72881 0.72881 0.50000 1.00000
  Pb2 Pb 0.00000 0.27119 0.50000 1.00000
  Pb3 Pb 0.27119 0.00000 0.50000 1.00000
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