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ZnCd2H6Os

Alexandria ALEX

Alex-ID: agm007449096 · 空间群: Cm (#8)

基础信息

化学式
ZnCd2H6Os
Alex-ID
agm007449096
元素数
4
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
149.27
ų
晶胞参数 a
4.9577
Å
晶胞参数 b
6.0513
Å
晶胞参数 c
5.9949
Å
α 角
77.03
°
β 角
112.79
°
γ 角
115.52
°

组成

元素组成(原子分数)
组成信息
化学式
ZnCd2H6Os
Zn
1.00 · 10.0%
Cd
2.00 · 20.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0541
eV/atom
形成能
-0.0415
eV/atom
校正后总能量
-34.2084
eV
原始总能量
-34.2084
eV

电子结构

间接带隙
1.5497
eV
直接带隙
1.6503
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2562_spg8

分解产物

ZnCdH6Os Cd

计算时间

2024-03-10 20:19:58.497914

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: agm007449096).

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 agm007449096
data_agm007449096
_cell_length_a     4.95775
_cell_length_b     6.05134
_cell_length_c     5.99485
_cell_angle_alpha  77.02930
_cell_angle_beta   112.79201
_cell_angle_gamma  115.51938
_cell_volume       149.27344
_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 0.00903 0.00014 0.00215 1.00000
  Cd1 Cd 0.04273 0.66933 0.66547 1.00000
  Cd2 Cd 0.70618 0.33791 0.32876 1.00000
  H1 H 0.51261 0.72171 0.01360 1.00000
  H2 H 0.78007 0.98833 0.27312 1.00000
  H3 H 0.31282 0.17824 0.81711 1.00000
  H4 H 0.29501 0.81979 0.18140 1.00000
  H5 H 0.54158 0.01117 0.72926 1.00000
  H6 H 0.79428 0.27818 0.98694 1.00000
  Os1 Os 0.50964 0.00017 0.00014 1.00000
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