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Ac3(NiPb2)2

Alexandria ALEX

Alex-ID: agm005609388 · 空间群: C2/m (#12)

基础信息

化学式
Ac3(NiPb2)2
Alex-ID
agm005609388
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
273.14
ų
晶胞参数 a
4.8257
Å
晶胞参数 b
6.6892
Å
晶胞参数 c
10.4953
Å
α 角
60.00
°
β 角
76.71
°
γ 角
68.86
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3(NiPb2)2
Ac
3.00 · 33.3%
Ni
2.00 · 22.2%
Pb
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0495
eV/atom
形成能
-0.3783
eV/atom
校正后总能量
-42.1310
eV
原始总能量
-42.1310
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
7.2212
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_277_spg12

分解产物

Ac3Pb4 AcNi5 AcPb3

计算时间

2023-06-27 18:34:11.278340

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: agm005609388).

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 agm005609388
data_agm005609388
_cell_length_a     4.82571
_cell_length_b     6.68923
_cell_length_c     10.49526
_cell_angle_alpha  60.00241
_cell_angle_beta   76.70884
_cell_angle_gamma  68.85637
_cell_volume       273.13961
_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
  Ac1 Ac 0.35515 0.63141 0.65830 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.64485 0.36859 0.34170 1.00000
  Ni1 Ni 0.41594 0.89168 0.27645 1.00000
  Ni2 Ni 0.58406 0.10832 0.72355 1.00000
  Pb1 Pb 0.27826 0.35110 0.09237 1.00000
  Pb2 Pb 0.72174 0.64890 0.90763 1.00000
  Pb3 Pb 0.07929 0.22276 0.61866 1.00000
  Pb4 Pb 0.92071 0.77724 0.38134 1.00000
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