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Mo2RuO8

Alexandria ALEX

Alex-ID: agm006004635 · 空间群: C2/m (#12)

基础信息

化学式
Mo2RuO8
Alex-ID
agm006004635
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
221.86
ų
晶胞参数 a
5.1533
Å
晶胞参数 b
9.8605
Å
晶胞参数 c
6.6068
Å
α 角
138.27
°
β 角
94.59
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mo2RuO8
Mo
2.00 · 18.2%
Ru
1.00 · 9.1%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.2258
eV/atom
形成能
-1.6352
eV/atom
校正后总能量
-88.5905
eV
原始总能量
-75.9102
eV

电子结构

间接带隙
0.3327
eV
直接带隙
0.3359
eV
费米能级态密度
1.6280
总磁矩
2.0208
μB

其他信息

原型 ID

AB2C8_283_spg12

分解产物

MoO3 RuO2

计算时间

2023-09-28 10:51:02

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: agm006004635).

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 agm006004635
data_agm006004635
_cell_length_a     5.15329
_cell_length_b     9.86053
_cell_length_c     6.60682
_cell_angle_alpha  138.26559
_cell_angle_beta   94.59418
_cell_angle_gamma  90.00000
_cell_volume       221.85815
_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 0.65816 0.21596 0.43192 1.00000
  Mo2 Mo 0.34184 0.78404 0.56808 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18108 0.73216 0.74725 1.00000
  O2 O 0.81892 0.98491 0.25275 1.00000
  O3 O 0.29777 0.15764 0.31527 1.00000
  O4 O 0.70223 0.84236 0.68473 1.00000
  O5 O 0.18108 0.01509 0.74725 1.00000
  O6 O 0.81892 0.26784 0.25275 1.00000
  O7 O 0.72679 0.41133 0.82267 1.00000
  O8 O 0.27321 0.58867 0.17733 1.00000
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