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Ni2MoPb2

Alexandria ALEX

Alex-ID: agm005411090 · 空间群: I4/mmm (#139)

基础信息

化学式
Ni2MoPb2
Alex-ID
agm005411090
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
92.51
ų
晶胞参数 a
8.5399
Å
晶胞参数 b
8.5399
Å
晶胞参数 c
8.5399
Å
α 角
157.32
°
β 角
157.32
°
γ 角
32.29
°

组成

元素组成(原子分数)
组成信息
化学式
Ni2MoPb2
Ni
2.00 · 40.0%
Mo
1.00 · 20.0%
Pb
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.6860
eV/atom
形成能
0.6330
eV/atom
校正后总能量
-26.6503
eV
原始总能量
-26.6503
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
7.1086
总磁矩
1.9222
μB

其他信息

原型 ID

AB2C2_106_spg139

分解产物

Ni2Mo Pb

计算时间

2023-03-19 11:30:54.011469

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: agm005411090).

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 agm005411090
data_agm005411090
_cell_length_a     8.53989
_cell_length_b     8.53989
_cell_length_c     8.53989
_cell_angle_alpha  157.32162
_cell_angle_beta   157.32162
_cell_angle_gamma  32.28869
_cell_volume       92.50925
_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
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.61466 0.61466 0.00000 1.00000
  Pb2 Pb 0.38534 0.38534 0.00000 1.00000
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