Co5(H4Os)3

Alexandria ALEX

Alex-ID: agm001819952 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Co5(H4Os)3

Alex-ID

agm001819952

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

550.03

Å³

晶胞参数 a

8.9400

晶胞参数 b

8.9400

晶胞参数 c

8.9400

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Co5(H4Os)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.3416

eV/atom

形成能

0.3206

eV/atom

校正后总能量

-407.0887

原始总能量

-407.0887

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

66.1754

总磁矩

30.3446

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

CoH H2 Os

计算时间

2021-07-23 18:41:22.271020

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: agm001819952).

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 agm001819952
data_agm001819952
_cell_length_a     8.93995
_cell_length_b     8.93995
_cell_length_c     8.93995
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       550.02684
_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
  Os1 Os 0.75000 0.37500 0.12500 1.00000
  Os2 Os 0.87500 0.75000 0.12500 1.00000
  Os3 Os 0.37500 0.75000 0.62500 1.00000
  Os4 Os 0.25000 0.12500 0.37500 1.00000
  Os5 Os 0.87500 0.12500 0.25000 1.00000
  Os6 Os 0.37500 0.62500 0.25000 1.00000
  Os7 Os 0.62500 0.37500 0.75000 1.00000
  Os8 Os 0.12500 0.87500 0.75000 1.00000
  Os9 Os 0.75000 0.87500 0.62500 1.00000
  Os10 Os 0.62500 0.25000 0.37500 1.00000
  Os11 Os 0.12500 0.25000 0.87500 1.00000
  Os12 Os 0.25000 0.62500 0.87500 1.00000
  Co1 Co 0.12500 0.37500 0.25000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Co4 Co 0.37500 0.25000 0.12500 1.00000
  Co5 Co 0.50000 0.00000 0.50000 1.00000
  Co6 Co 0.50000 0.50000 0.00000 1.00000
  Co7 Co 0.12500 0.75000 0.37500 1.00000
  Co8 Co 0.75000 0.12500 0.87500 1.00000
  Co9 Co 0.75000 0.62500 0.37500 1.00000
  Co10 Co 0.37500 0.12500 0.75000 1.00000
  Co11 Co 0.62500 0.87500 0.25000 1.00000
  Co12 Co 0.50000 0.50000 0.50000 1.00000
  Co13 Co 0.50000 0.00000 0.00000 1.00000
  Co14 Co 0.00000 0.00000 0.50000 1.00000
  Co15 Co 0.25000 0.37500 0.62500 1.00000
  Co16 Co 0.25000 0.87500 0.12500 1.00000
  Co17 Co 0.00000 0.50000 0.50000 1.00000
  Co18 Co 0.87500 0.25000 0.62500 1.00000
  Co19 Co 0.62500 0.75000 0.87500 1.00000
  Co20 Co 0.87500 0.62500 0.75000 1.00000
  H1 H 0.71862 0.13323 0.05111 1.00000
  H2 H 0.33250 0.55111 0.41788 1.00000
  H3 H 0.94889 0.36677 0.28138 1.00000
  H4 H 0.55111 0.21862 0.13323 1.00000
  H5 H 0.58539 0.71862 0.66750 1.00000
  H6 H 0.94889 0.58212 0.16750 1.00000
  H7 H 0.33250 0.78138 0.41461 1.00000
  H8 H 0.08212 0.91461 0.13323 1.00000
  H9 H 0.58212 0.94889 0.66750 1.00000
  H10 H 0.71862 0.58539 0.16750 1.00000
  H11 H 0.78138 0.44889 0.36677 1.00000
  H12 H 0.83250 0.91788 0.05111 1.00000
  H13 H 0.13323 0.71862 0.55111 1.00000
  H14 H 0.36677 0.41788 0.08539 1.00000
  H15 H 0.08539 0.91788 0.36677 1.00000
  H16 H 0.41461 0.13323 0.58212 1.00000
  H17 H 0.08539 0.16750 0.21862 1.00000
  H18 H 0.44889 0.66750 0.08212 1.00000
  H19 H 0.83250 0.91461 0.28138 1.00000
  H20 H 0.13323 0.41461 0.08212 1.00000
  H21 H 0.36677 0.94889 0.78138 1.00000
  H22 H 0.58212 0.63323 0.41461 1.00000
  H23 H 0.91788 0.83250 0.55111 1.00000
  H24 H 0.78138 0.33250 0.91461 1.00000
  H25 H 0.41788 0.36677 0.58539 1.00000
  H26 H 0.08212 0.16750 0.44889 1.00000
  H27 H 0.21862 0.66750 0.08539 1.00000
  H28 H 0.16750 0.08539 0.71862 1.00000
  H29 H 0.63323 0.05111 0.21862 1.00000
  H30 H 0.86677 0.58539 0.91788 1.00000
  H31 H 0.55111 0.33250 0.91788 1.00000
  H32 H 0.58539 0.86677 0.41788 1.00000
  H33 H 0.91461 0.83250 0.78138 1.00000
  H34 H 0.91461 0.08212 0.63323 1.00000
  H35 H 0.86677 0.28138 0.44889 1.00000
  H36 H 0.16750 0.08212 0.94889 1.00000
  H37 H 0.63323 0.58212 0.91461 1.00000
  H38 H 0.41788 0.05111 0.33250 1.00000
  H39 H 0.28138 0.41461 0.83250 1.00000
  H40 H 0.21862 0.55111 0.63323 1.00000
  H41 H 0.91788 0.08539 0.86677 1.00000
  H42 H 0.66750 0.21862 0.58539 1.00000
  H43 H 0.44889 0.78138 0.86677 1.00000
  H44 H 0.05111 0.41788 0.83250 1.00000
  H45 H 0.41461 0.28138 0.33250 1.00000
  H46 H 0.05111 0.63323 0.71862 1.00000
  H47 H 0.66750 0.44889 0.58212 1.00000
  H48 H 0.28138 0.86677 0.94889 1.00000

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