Mo5(RuPt2)2

Alexandria ALEX

Alex-ID: agm005671071 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Mo5(RuPt2)2

Alex-ID

agm005671071

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

339.26

Å³

晶胞参数 a

2.7922

晶胞参数 b

7.0498

晶胞参数 c

17.2351

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mo5(RuPt2)2

10.00 · 45.5%

4.00 · 18.2%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0996

eV/atom

形成能

-0.1521

eV/atom

校正后总能量

-197.4647

原始总能量

-197.4646

电子结构

间接带隙

0.0000

直接带隙

0.0208

费米能级态密度

22.0197

总磁矩

0.0001

μB

其他信息

原型 ID

A2B4C5_764_spg55

分解产物

Mo2RuPt MoPt2

计算时间

2023-06-22 03:55:37.880869

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: agm005671071).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005671071
data_agm005671071
_cell_length_a     2.79217
_cell_length_b     7.04984
_cell_length_c     17.23511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.26159
_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 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.00000 0.25774 0.21261 1.00000
  Mo4 Mo 0.00000 0.74226 0.78739 1.00000
  Mo5 Mo 0.00000 0.75774 0.28739 1.00000
  Mo6 Mo 0.00000 0.24226 0.71261 1.00000
  Mo7 Mo 0.00000 0.36432 0.43620 1.00000
  Mo8 Mo 0.00000 0.63568 0.56380 1.00000
  Mo9 Mo 0.00000 0.86432 0.06380 1.00000
  Mo10 Mo 0.00000 0.13568 0.93620 1.00000
  Ru1 Ru 0.50000 0.45017 0.30915 1.00000
  Ru2 Ru 0.50000 0.54983 0.69085 1.00000
  Ru3 Ru 0.50000 0.95017 0.19085 1.00000
  Ru4 Ru 0.50000 0.04983 0.80915 1.00000
  Pt1 Pt 0.50000 0.28896 0.57377 1.00000
  Pt2 Pt 0.50000 0.71104 0.42623 1.00000
  Pt3 Pt 0.50000 0.78896 0.92623 1.00000
  Pt4 Pt 0.50000 0.21104 0.07377 1.00000
  Pt5 Pt 0.50000 0.42665 0.85355 1.00000
  Pt6 Pt 0.50000 0.57335 0.14645 1.00000
  Pt7 Pt 0.50000 0.92665 0.64645 1.00000
  Pt8 Pt 0.50000 0.07335 0.35355 1.00000

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