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Zr3Pb

Alexandria ALEX

Alex-ID: agm009409883 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Zr3Pb
Alex-ID
agm009409883
元素数
2
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
374.37
ų
晶胞参数 a
5.2062
Å
晶胞参数 b
5.5981
Å
晶胞参数 c
12.8451
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3Pb
Zr
12.00 · 75.0%
Pb
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0749
eV/atom
形成能
-0.0968
eV/atom
校正后总能量
-118.9603
eV
原始总能量
-118.9603
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
16.0540
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_5053_spg59

分解产物

Zr2Pb Zr

计算时间

2024-03-09 00:49:24.223739

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: agm009409883).

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 agm009409883
data_agm009409883
_cell_length_a     5.20616
_cell_length_b     5.59809
_cell_length_c     12.84514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.36626
_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
  Zr1 Zr 0.00000 0.84024 0.37997 1.00000
  Zr2 Zr 0.50000 0.15976 0.87997 1.00000
  Zr3 Zr 0.00000 0.84024 0.62003 1.00000
  Zr4 Zr 0.50000 0.15976 0.12003 1.00000
  Zr5 Zr 0.50000 0.67151 0.50000 1.00000
  Zr6 Zr 0.00000 0.32849 0.00000 1.00000
  Zr7 Zr 0.50000 0.65531 0.24848 1.00000
  Zr8 Zr 0.00000 0.34469 0.74848 1.00000
  Zr9 Zr 0.50000 0.65531 0.75152 1.00000
  Zr10 Zr 0.00000 0.34469 0.25152 1.00000
  Zr11 Zr 0.00000 0.33972 0.50000 1.00000
  Zr12 Zr 0.50000 0.66028 0.00000 1.00000
  Pb1 Pb 0.00000 0.83585 0.86719 1.00000
  Pb2 Pb 0.50000 0.16415 0.36719 1.00000
  Pb3 Pb 0.00000 0.83585 0.13281 1.00000
  Pb4 Pb 0.50000 0.16415 0.63281 1.00000
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