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Mo3(OsRu)4

Alexandria ALEX

Alex-ID: agm005709154 · 空间群: Immm (#71)

基础信息

化学式
Mo3(OsRu)4
Alex-ID
agm005709154
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
160.91
ų
晶胞参数 a
2.7331
Å
晶胞参数 b
3.8762
Å
晶胞参数 c
15.3724
Å
α 角
97.28
°
β 角
95.05
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Mo3(OsRu)4
Mo
3.00 · 27.3%
Os
4.00 · 36.4%
Ru
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1413
eV/atom
形成能
0.0910
eV/atom
校正后总能量
-113.5145
eV
原始总能量
-113.5144
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0295
eV
费米能级态密度
12.8808
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_55_spg71

分解产物

Mo2Os MoOs3 MoRu3

计算时间

2023-07-02 01:09:39.013868

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: agm005709154).

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 agm005709154
data_agm005709154
_cell_length_a     2.73309
_cell_length_b     3.87622
_cell_length_c     15.37239
_cell_angle_alpha  97.27586
_cell_angle_beta   95.05361
_cell_angle_gamma  90.01173
_cell_volume       160.90604
_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 0.63624 0.63642 0.27285 1.00000
  Mo2 Mo 0.36373 0.36360 0.72715 1.00000
  Mo3 Mo 0.00001 0.00002 0.00000 1.00000
  Os1 Os 0.09117 0.09035 0.18165 1.00000
  Os2 Os 0.27090 0.27140 0.54240 1.00000
  Os3 Os 0.72904 0.72862 0.45759 1.00000
  Os4 Os 0.90883 0.90968 0.81836 1.00000
  Ru1 Ru 0.54714 0.54701 0.09406 1.00000
  Ru2 Ru 0.45287 0.45302 0.90595 1.00000
  Ru3 Ru 0.81745 0.81717 0.63420 1.00000
  Ru4 Ru 0.18249 0.18285 0.36579 1.00000
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