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Zr4ZnAg

Alexandria ALEX

Alex-ID: agm005237702 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
Zr4ZnAg
Alex-ID
agm005237702
元素数
3
位点数
24
空间群
F-43m (#216)
晶系
cubic
体积
506.07
ų
晶胞参数 a
8.9449
Å
晶胞参数 b
8.9449
Å
晶胞参数 c
8.9449
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr4ZnAg
Zr
16.00 · 66.7%
Zn
4.00 · 16.7%
Ag
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.1049
eV/atom
形成能
-0.0378
eV/atom
校正后总能量
-154.1955
eV
原始总能量
-154.1955
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
27.5368
总磁矩
0.0016
μB

其他信息

原型 ID

ABC4_183_spg216

分解产物

Zr2Ag ZrZn Zr

计算时间

2023-05-10 05:45:45.379672

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: agm005237702).

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 agm005237702
data_agm005237702
_cell_length_a     8.94491
_cell_length_b     8.94491
_cell_length_c     8.94491
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       506.07227
_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 0.86989 0.86989 0.39034 1.00000
  Zr2 Zr 0.86989 0.39034 0.86989 1.00000
  Zr3 Zr 0.39034 0.86989 0.86989 1.00000
  Zr4 Zr 0.86989 0.86989 0.86989 1.00000
  Zr5 Zr 0.31503 0.68497 0.68497 1.00000
  Zr6 Zr 0.68497 0.31503 0.31503 1.00000
  Zr7 Zr 0.68497 0.31503 0.68497 1.00000
  Zr8 Zr 0.31503 0.68497 0.31503 1.00000
  Zr9 Zr 0.68497 0.68497 0.31503 1.00000
  Zr10 Zr 0.31503 0.31503 0.68497 1.00000
  Zr11 Zr 0.43636 0.06364 0.06364 1.00000
  Zr12 Zr 0.06364 0.43636 0.43636 1.00000
  Zr13 Zr 0.06364 0.43636 0.06364 1.00000
  Zr14 Zr 0.43636 0.06364 0.43636 1.00000
  Zr15 Zr 0.06364 0.06364 0.43636 1.00000
  Zr16 Zr 0.43636 0.43636 0.06364 1.00000
  Zn1 Zn 0.65624 0.65624 0.03127 1.00000
  Zn2 Zn 0.65624 0.03127 0.65624 1.00000
  Zn3 Zn 0.03127 0.65624 0.65624 1.00000
  Zn4 Zn 0.65624 0.65624 0.65624 1.00000
  Ag1 Ag 0.08386 0.08386 0.74842 1.00000
  Ag2 Ag 0.08386 0.74842 0.08386 1.00000
  Ag3 Ag 0.74842 0.08386 0.08386 1.00000
  Ag4 Ag 0.08386 0.08386 0.08386 1.00000
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