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ZrAu5

Alexandria ALEX

Alex-ID: agm002247243 · 空间群: Cmmm (#65)

基础信息

化学式
ZrAu5
Alex-ID
agm002247243
元素数
2
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
112.51
ų
晶胞参数 a
4.4420
Å
晶胞参数 b
4.1531
Å
晶胞参数 c
6.4942
Å
α 角
90.00
°
β 角
110.10
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrAu5
Au
5.00 · 83.3%
Zr
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0927
eV/atom
形成能
-0.2567
eV/atom
校正后总能量
-26.4750
eV
原始总能量
-26.4750
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
3.6267
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_8_spg65

分解产物

ZrAu4 Au

计算时间

2018-06-29 15:46:35

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: agm002247243).

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 agm002247243
data_agm002247243
_cell_length_a     4.44203
_cell_length_b     4.15307
_cell_length_c     6.49423
_cell_angle_alpha  90.00000
_cell_angle_beta   110.09642
_cell_angle_gamma  90.00000
_cell_volume       112.51171
_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
  Au1 Au 0.33568 0.00000 0.67257 1.00000
  Au2 Au 0.66432 0.00000 0.32743 1.00000
  Au3 Au 0.50000 0.50000 1.00000 1.00000
  Au4 Au 0.83335 0.50000 0.66926 1.00000
  Au5 Au 0.16665 0.50000 0.33074 1.00000
  Zr1 Zr 1.00000 0.00000 1.00000 1.00000
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