导航

HEAS Data Platform · 材料科学计算数据库

AgH11Ir5

Alexandria ALEX

Alex-ID: agm006569725 · 空间群: Cm (#8)

基础信息

化学式
AgH11Ir5
Alex-ID
agm006569725
元素数
3
位点数
17
空间群
Cm (#8)
晶系
monoclinic
体积
139.08
ų
晶胞参数 a
5.7894
Å
晶胞参数 b
5.7894
Å
晶胞参数 c
5.7810
Å
α 角
60.04
°
β 角
60.04
°
γ 角
88.28
°

组成

元素组成(原子分数)
组成信息
化学式
AgH11Ir5
Ag
1.00 · 5.9%
H
11.00 · 64.7%
Ir
5.00 · 29.4%

能量与稳定性

凸包上方能量
0.1344
eV/atom
形成能
0.1289
eV/atom
校正后总能量
-80.6019
eV
原始总能量
-80.6019
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
3.8490
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C11_281_spg8

分解产物

AgH6Ir H2 Ir

计算时间

2024-02-26 10:34:04

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: agm006569725).

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 agm006569725
data_agm006569725
_cell_length_a     5.78936
_cell_length_b     5.78936
_cell_length_c     5.78100
_cell_angle_alpha  60.03725
_cell_angle_beta   60.03725
_cell_angle_gamma  88.27725
_cell_volume       139.07868
_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
  Ag1 Ag 0.93949 0.93949 0.90759 1.00000
  H1 H 0.62672 0.62672 0.02035 1.00000
  H2 H 0.25183 0.25183 0.92238 1.00000
  H3 H 0.34642 0.66320 0.52040 1.00000
  H4 H 0.82712 0.14159 0.21614 1.00000
  H5 H 0.14159 0.82712 0.21614 1.00000
  H6 H 0.66320 0.34642 0.52040 1.00000
  H7 H 0.25714 0.25714 0.31125 1.00000
  H8 H 0.86974 0.61409 0.61904 1.00000
  H9 H 0.11981 0.37179 0.61719 1.00000
  H10 H 0.37179 0.11981 0.61719 1.00000
  H11 H 0.61409 0.86974 0.61904 1.00000
  Ir1 Ir 0.00014 0.48625 0.36461 1.00000
  Ir2 Ir 0.01345 0.47633 0.88424 1.00000
  Ir3 Ir 0.47633 0.01345 0.88424 1.00000
  Ir4 Ir 0.48625 0.00014 0.36461 1.00000
  Ir5 Ir 0.49488 0.49488 0.89517 1.00000
获取直接链接