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Zr2Ag

Alexandria ALEX

Alex-ID: agm005444329 · 空间群: I4_1/amd (#141)

基础信息

化学式
Zr2Ag
Alex-ID
agm005444329
元素数
2
位点数
6
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
128.84
ų
晶胞参数 a
14.1336
Å
晶胞参数 b
14.1336
Å
晶胞参数 c
14.1336
Å
α 角
167.66
°
β 角
167.66
°
γ 角
17.48
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2Ag
Zr
4.00 · 66.7%
Ag
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2450
eV/atom
形成能
0.1427
eV/atom
校正后总能量
-39.0388
eV
原始总能量
-39.0388
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
6.1338
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_62_spg141

分解产物

Zr2Ag

计算时间

2023-03-22 03:58:55.942227

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: agm005444329).

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 agm005444329
data_agm005444329
_cell_length_a     14.13363
_cell_length_b     14.13363
_cell_length_c     14.13363
_cell_angle_alpha  167.66497
_cell_angle_beta   167.66497
_cell_angle_gamma  17.47839
_cell_volume       128.83876
_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 0.42200 0.42200 0.00000 1.00000
  Zr2 Zr 0.57800 0.57800 0.00000 1.00000
  Zr3 Zr 0.17200 0.67200 0.50000 1.00000
  Zr4 Zr 0.32800 0.82800 0.50000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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