ZnH8OsRu2

Alexandria ALEX

Alex-ID: agm007737751 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ZnH8OsRu2

Alex-ID

agm007737751

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

87.85

Å³

晶胞参数 a

4.2351

晶胞参数 b

4.3335

晶胞参数 c

5.3646

α 角

89.14

β 角

92.34

γ 角

116.75

组成

元素组成（原子分数）

组成信息

化学式

ZnH8OsRu2

1.00 · 8.3%

8.00 · 66.7%

1.00 · 8.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.2750

eV/atom

形成能

0.1802

eV/atom

校正后总能量

-54.8152

原始总能量

-54.8152

电子结构

间接带隙

0.0000

直接带隙

0.0761

费米能级态密度

6.1809

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_364_spg2

分解产物

Ru ZnH8Os

计算时间

2024-03-06 00:44:51.110967

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: agm007737751).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007737751
data_agm007737751
_cell_length_a     4.23513
_cell_length_b     4.33350
_cell_length_c     5.36464
_cell_angle_alpha  89.14429
_cell_angle_beta   92.33654
_cell_angle_gamma  116.75060
_cell_volume       87.84559
_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
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.04275 0.65265 0.87456 1.00000
  H2 H 0.63509 0.01938 0.83871 1.00000
  H3 H 0.35515 0.37541 0.89155 1.00000
  H4 H 0.64485 0.62459 0.10845 1.00000
  H5 H 0.63618 0.46350 0.63496 1.00000
  H6 H 0.36382 0.53650 0.36504 1.00000
  H7 H 0.95725 0.34735 0.12544 1.00000
  H8 H 0.36491 0.98062 0.16129 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.34479 0.65743 0.66436 1.00000
  Ru2 Ru 0.65521 0.34257 0.33564 1.00000

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