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ZrAg(H4Au)2

Alexandria ALEX

Alex-ID: agm007202853 · 空间群: P2/m (#10)

基础信息

化学式
ZrAg(H4Au)2
Alex-ID
agm007202853
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
124.67
ų
晶胞参数 a
5.6940
Å
晶胞参数 b
5.1775
Å
晶胞参数 c
4.2560
Å
α 角
90.09
°
β 角
83.52
°
γ 角
89.60
°

组成

元素组成(原子分数)
组成信息
化学式
ZrAg(H4Au)2
Zr
1.00 · 8.3%
Ag
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2998
eV/atom
形成能
0.1078
eV/atom
校正后总能量
-42.5784
eV
原始总能量
-42.5784
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
2.6470
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_412_spg2

分解产物

AgAu AgAu6 Zr4H15 H6Au

计算时间

2024-01-28 18:55:25.116935

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: agm007202853).

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 agm007202853
data_agm007202853
_cell_length_a     5.69405
_cell_length_b     5.17750
_cell_length_c     4.25604
_cell_angle_alpha  90.09032
_cell_angle_beta   83.51669
_cell_angle_gamma  89.59666
_cell_volume       124.66610
_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 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.18770 0.77173 0.64168 1.00000
  H2 H 0.81355 0.76597 0.35524 1.00000
  H3 H 0.81230 0.22827 0.35832 1.00000
  H4 H 0.19850 0.00057 0.29840 1.00000
  H5 H 0.80150 0.99943 0.70160 1.00000
  H6 H 0.50207 0.74236 0.99400 1.00000
  H7 H 0.49793 0.25764 0.00600 1.00000
  H8 H 0.18645 0.23403 0.64476 1.00000
  Au1 Au 0.32889 0.50127 0.78050 1.00000
  Au2 Au 0.67111 0.49873 0.21950 1.00000
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