导航

HEAS Data Platform · 材料科学计算数据库

Cd3Os4

Alexandria ALEX

Alex-ID: agm005485294 · 空间群: I4/mmm (#139)

基础信息

化学式
Cd3Os4
Alex-ID
agm005485294
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
118.39
ų
晶胞参数 a
14.6613
Å
晶胞参数 b
14.6613
Å
晶胞参数 c
14.6613
Å
α 角
168.82
°
β 角
168.82
°
γ 角
15.83
°

组成

元素组成(原子分数)
组成信息
化学式
Cd3Os4
Cd
3.00 · 42.9%
Os
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.2802
eV/atom
形成能
0.2802
eV/atom
校正后总能量
-45.7281
eV
原始总能量
-45.7281
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
3.8693
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_17_spg139

分解产物

Os Cd

计算时间

2023-03-19 10:30:07.824350

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: agm005485294).

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 agm005485294
data_agm005485294
_cell_length_a     14.66125
_cell_length_b     14.66125
_cell_length_c     14.66125
_cell_angle_alpha  168.82368
_cell_angle_beta   168.82368
_cell_angle_gamma  15.83096
_cell_volume       118.39414
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.70643 0.70643 0.00000 1.00000
  Cd3 Cd 0.29357 0.29357 0.00000 1.00000
  Os1 Os 0.86826 0.86826 0.00000 1.00000
  Os2 Os 0.57628 0.57628 0.00000 1.00000
  Os3 Os 0.42372 0.42372 0.00000 1.00000
  Os4 Os 0.13174 0.13174 0.00000 1.00000
获取直接链接