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Mo3(Ru2Rh)2

Alexandria ALEX

Alex-ID: agm005644800 · 空间群: P-1 (#2)

基础信息

化学式
Mo3(Ru2Rh)2
Alex-ID
agm005644800
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
262.15
ų
晶胞参数 a
5.2049
Å
晶胞参数 b
8.2826
Å
晶胞参数 c
8.5243
Å
α 角
130.21
°
β 角
89.81
°
γ 角
74.30
°

组成

元素组成(原子分数)
组成信息
化学式
Mo3(Ru2Rh)2
Mo
6.00 · 33.3%
Ru
8.00 · 44.4%
Rh
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0583
eV/atom
形成能
-0.0602
eV/atom
校正后总能量
-169.6833
eV
原始总能量
-169.6833
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0180
eV
费米能级态密度
16.5901
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1147_spg2

分解产物

MoRuRh2 MoRu3 MoRh

计算时间

2023-06-30 23:06:26.955056

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: agm005644800).

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 agm005644800
data_agm005644800
_cell_length_a     5.20489
_cell_length_b     8.28262
_cell_length_c     8.52431
_cell_angle_alpha  130.20534
_cell_angle_beta   89.80739
_cell_angle_gamma  74.30073
_cell_volume       262.15004
_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 0.06191 0.94722 0.19049 1.00000
  Mo2 Mo 0.60927 0.82516 0.13712 1.00000
  Mo3 Mo 0.93809 0.05278 0.80951 1.00000
  Mo4 Mo 0.39073 0.17484 0.86288 1.00000
  Mo5 Mo 0.27575 0.59576 0.46126 1.00000
  Mo6 Mo 0.72425 0.40424 0.53874 1.00000
  Ru1 Ru 0.27323 0.93475 0.47130 1.00000
  Ru2 Ru 0.04935 0.62334 0.20091 1.00000
  Ru3 Ru 0.72677 0.06525 0.52870 1.00000
  Ru4 Ru 0.95065 0.37666 0.79909 1.00000
  Ru5 Ru 0.05152 0.28783 0.19426 1.00000
  Ru6 Ru 0.39651 0.83891 0.85833 1.00000
  Ru7 Ru 0.94848 0.71217 0.80574 1.00000
  Ru8 Ru 0.60349 0.16109 0.14167 1.00000
  Rh1 Rh 0.27629 0.27234 0.47595 1.00000
  Rh2 Rh 0.38854 0.50780 0.85919 1.00000
  Rh3 Rh 0.72371 0.72766 0.52405 1.00000
  Rh4 Rh 0.61146 0.49220 0.14081 1.00000
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