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Mo2OsRu6

Alexandria ALEX

Alex-ID: agm005772049 · 空间群: Imma (#74)

基础信息

化学式
Mo2OsRu6
Alex-ID
agm005772049
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
262.97
ų
晶胞参数 a
5.4353
Å
晶胞参数 b
7.9405
Å
晶胞参数 c
7.9405
Å
α 角
56.39
°
β 角
69.97
°
γ 角
69.97
°

组成

元素组成(原子分数)
组成信息
化学式
Mo2OsRu6
Mo
4.00 · 22.2%
Os
2.00 · 11.1%
Ru
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2241
eV/atom
形成能
0.1712
eV/atom
校正后总能量
-174.0117
eV
原始总能量
-174.0117
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
18.1017
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2761_spg191

分解产物

MoOs2Ru5 MoOs3 MoRu3

计算时间

2023-07-08 19:47:14.319038

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: agm005772049).

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 agm005772049
data_agm005772049
_cell_length_a     5.43525
_cell_length_b     7.94049
_cell_length_c     7.94049
_cell_angle_alpha  56.39025
_cell_angle_beta   69.96581
_cell_angle_gamma  69.96579
_cell_volume       262.96605
_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 0.08333 0.68211 0.65120 1.00000
  Mo2 Mo 0.41667 0.34880 0.31789 1.00000
  Mo3 Mo 0.91667 0.31789 0.34880 1.00000
  Mo4 Mo 0.58333 0.65120 0.68211 1.00000
  Os1 Os 0.25000 0.98349 0.01651 1.00000
  Os2 Os 0.75000 0.01651 0.98349 1.00000
  Ru1 Ru 0.50930 0.66685 0.33307 1.00000
  Ru2 Ru 0.99070 0.66693 0.33315 1.00000
  Ru3 Ru 0.49070 0.33315 0.66693 1.00000
  Ru4 Ru 0.00930 0.33307 0.66685 1.00000
  Ru5 Ru 0.82459 0.00106 0.33181 1.00000
  Ru6 Ru 0.67541 0.66819 0.99894 1.00000
  Ru7 Ru 0.17541 0.99894 0.66819 1.00000
  Ru8 Ru 0.32459 0.33181 0.00106 1.00000
  Ru9 Ru 0.15717 0.66832 0.99888 1.00000
  Ru10 Ru 0.34283 0.00112 0.33168 1.00000
  Ru11 Ru 0.84283 0.33168 0.00112 1.00000
  Ru12 Ru 0.65717 0.99888 0.66832 1.00000
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