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Ru4Pt2W3

Alexandria ALEX

Alex-ID: agm005651533 · 空间群: Immm (#71)

基础信息

化学式
Ru4Pt2W3
Alex-ID
agm005651533
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
137.63
ų
晶胞参数 a
2.7411
Å
晶胞参数 b
8.2275
Å
晶胞参数 c
7.4855
Å
α 角
123.34
°
β 角
79.47
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ru4Pt2W3
Ru
4.00 · 44.4%
Pt
2.00 · 22.2%
W
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.2236
eV/atom
形成能
0.0643
eV/atom
校正后总能量
-87.5605
eV
原始总能量
-87.5605
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0121
eV
费米能级态密度
7.4334
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_429_spg71

分解产物

RuPtW RuPtW2 Ru3W

计算时间

2023-06-28 03:12:49.065935

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: agm005651533).

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 agm005651533
data_agm005651533
_cell_length_a     2.74114
_cell_length_b     8.22747
_cell_length_c     7.48545
_cell_angle_alpha  123.33708
_cell_angle_beta   79.47331
_cell_angle_gamma  89.99999
_cell_volume       137.62503
_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
  Ru1 Ru 0.31578 0.84628 0.36841 1.00000
  Ru2 Ru 0.68422 0.47788 0.63159 1.00000
  Ru3 Ru 0.68422 0.15372 0.63159 1.00000
  Ru4 Ru 0.31578 0.52212 0.36841 1.00000
  Pt1 Pt 0.00000 0.81256 0.00000 1.00000
  Pt2 Pt 1.00000 0.18744 1.00000 1.00000
  W1 W 0.33895 0.16145 0.32290 1.00000
  W2 W 0.50000 0.50000 0.00000 1.00000
  W3 W 0.66105 0.83855 0.67710 1.00000
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