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ZnPb2C

Alexandria ALEX

Alex-ID: agm002805619 · 空间群: I-42d (#122)

基础信息

化学式
ZnPb2C
Alex-ID
agm002805619
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
202.99
ų
晶胞参数 a
6.2191
Å
晶胞参数 b
6.2191
Å
晶胞参数 c
6.8471
Å
α 角
62.99
°
β 角
62.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZnPb2C
Pb
4.00 · 50.0%
Zn
2.00 · 25.0%
C
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.9703
eV/atom
形成能
0.9703
eV/atom
校正后总能量
-28.0748
eV
原始总能量
-28.0748
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1088
eV
费米能级态密度
0.2247
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7_spg122

分解产物

Zn Pb C

计算时间

2016-12-28 12:41:13

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: agm002805619).

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 agm002805619
data_agm002805619
_cell_length_a     6.21910
_cell_length_b     6.21910
_cell_length_c     6.84712
_cell_angle_alpha  62.99040
_cell_angle_beta   62.99040
_cell_angle_gamma  90.00000
_cell_volume       202.98851
_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
  Pb1 Pb 0.56428 0.12500 0.25000 1.00000
  Pb2 Pb 0.18572 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.43572 0.75000 1.00000
  Pb4 Pb 0.87500 0.81428 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
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