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Nd12IrPb6

Alexandria ALEX

Alex-ID: agm003692002 · 空间群: R-3 (#148)

基础信息

化学式
Nd12IrPb6
Alex-ID
agm003692002
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
680.02
ų
晶胞参数 a
8.9186
Å
晶胞参数 b
8.9186
Å
晶胞参数 c
8.9186
Å
α 角
99.00
°
β 角
99.00
°
γ 角
99.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd12IrPb6
Nd
12.00 · 63.2%
Ir
1.00 · 5.3%
Pb
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.2313
eV/atom
形成能
-0.3207
eV/atom
校正后总能量
-94.4724
eV
原始总能量
-94.4724
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
22.2919
总磁矩
0.0012
μB

其他信息

原型 ID

AB6C12_45_spg148

分解产物

Nd5IrPb2 Nd5Pb3 Nd

计算时间

2022-04-13 02:19:23.462021

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: agm003692002).

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 agm003692002
data_agm003692002
_cell_length_a     8.91860
_cell_length_b     8.91860
_cell_length_c     8.91860
_cell_angle_alpha  99.00225
_cell_angle_beta   99.00225
_cell_angle_gamma  99.00225
_cell_volume       680.01857
_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 0.80222 0.57556 0.44181 1.00000
  Nd2 Nd 0.44181 0.80222 0.57556 1.00000
  Nd3 Nd 0.57556 0.44181 0.80222 1.00000
  Nd4 Nd 0.19778 0.42444 0.55819 1.00000
  Nd5 Nd 0.55819 0.19778 0.42444 1.00000
  Nd6 Nd 0.42444 0.55819 0.19778 1.00000
  Nd7 Nd 0.05165 0.00104 0.31818 1.00000
  Nd8 Nd 0.99896 0.68182 0.94835 1.00000
  Nd9 Nd 0.68182 0.94835 0.99896 1.00000
  Nd10 Nd 0.94835 0.99896 0.68182 1.00000
  Nd11 Nd 0.00104 0.31818 0.05165 1.00000
  Nd12 Nd 0.31818 0.05165 0.00104 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.68271 0.87896 0.34600 1.00000
  Pb2 Pb 0.65400 0.31729 0.12104 1.00000
  Pb3 Pb 0.12104 0.65400 0.31729 1.00000
  Pb4 Pb 0.31729 0.12104 0.65400 1.00000
  Pb5 Pb 0.34600 0.68271 0.87896 1.00000
  Pb6 Pb 0.87896 0.34600 0.68271 1.00000
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