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Nd3Er3Bi2Ir

Alexandria ALEX

Alex-ID: agm034296108 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Nd3Er3Bi2Ir
Alex-ID
agm034296108
元素数
4
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
264.17
ų
晶胞参数 a
8.4803
Å
晶胞参数 b
8.4803
Å
晶胞参数 c
4.2416
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
Nd3Er3Bi2Ir
Nd
3.00 · 33.3%
Er
3.00 · 33.3%
Bi
2.00 · 22.2%
Ir
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0260
eV/atom
形成能
-0.6998
eV/atom
校正后总能量
-50.9267
eV
原始总能量
-50.9267
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
10.2258
总磁矩
0.0434
μB

其他信息

原型 ID

AB2C3D3_0_spg189

分解产物

Er5Ir2 Er5Bi2Ir Er3Ir Nd5Bi3

计算时间

2025-03-01 08:25:20

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: agm034296108).

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 agm034296108
data_agm034296108
_cell_length_a     8.48031
_cell_length_b     8.48031
_cell_length_c     4.24156
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       264.16734
_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 0.39495 0.00000 0.00000 1.00000
  Nd2 Nd 0.60505 0.60505 0.00000 1.00000
  Nd3 Nd 0.00000 0.39495 0.00000 1.00000
  Er1 Er 0.00000 0.77031 0.50000 1.00000
  Er2 Er 0.22969 0.22969 0.50000 1.00000
  Er3 Er 0.77031 0.00000 0.50000 1.00000
  Bi1 Bi 0.66667 0.33333 0.50000 1.00000
  Bi2 Bi 0.33333 0.66667 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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