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Mo3Os3Ru

Alexandria ALEX

Alex-ID: agm005990627 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Mo3Os3Ru
Alex-ID
agm005990627
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
220.81
ų
晶胞参数 a
6.0663
Å
晶胞参数 b
6.0663
Å
晶胞参数 c
6.0001
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.93
°

组成

元素组成（原子分数）
组成信息
化学式
Mo3Os3Ru
Mo
6.00 · 42.9%
Os
6.00 · 42.9%
Ru
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.3589
eV/atom
形成能
0.3196
eV/atom
校正后总能量
-146.4427
eV
原始总能量
-146.4427
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0237
eV
费米能级态密度
10.4457
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

Mo2Os MoOs3 MoRu3

计算时间

2023-08-06 08:12:01.293584

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: agm005990627).

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 agm005990627
data_agm005990627
_cell_length_a     6.06632
_cell_length_b     6.06632
_cell_length_c     6.00012
_cell_angle_alpha  89.99998
_cell_angle_beta   89.99997
_cell_angle_gamma  89.93260
_cell_volume       220.80534
_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
  Mo1 Mo 0.00000 0.00000 0.74825 1.00000
  Mo2 Mo 0.49998 0.00002 0.24945 1.00000
  Mo3 Mo 0.00002 0.49998 0.24945 1.00000
  Mo4 Mo 0.50002 0.99998 0.75055 1.00000
  Mo5 Mo 0.99998 0.50002 0.75055 1.00000
  Mo6 Mo 1.00000 1.00000 0.25175 1.00000
  Os1 Os 0.27524 0.27524 0.50001 1.00000
  Os2 Os 0.28127 0.71873 0.50000 1.00000
  Os3 Os 0.71873 0.28127 0.50000 1.00000
  Os4 Os 0.27136 0.72864 1.00000 1.00000
  Os5 Os 0.72864 0.27136 0.00000 1.00000
  Os6 Os 0.72476 0.72476 0.49999 1.00000
  Ru1 Ru 0.28089 0.28089 0.99998 1.00000
  Ru2 Ru 0.71911 0.71911 0.00002 1.00000
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