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Ru(PtRh3)2

Alexandria ALEX

Alex-ID: agm005653945 · 空间群: P-1 (#2)

基础信息

化学式
Ru(PtRh3)2
Alex-ID
agm005653945
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
260.15
ų
晶胞参数 a
7.2357
Å
晶胞参数 b
7.2388
Å
晶胞参数 c
6.1164
Å
α 角
85.06
°
β 角
64.86
°
γ 角
64.59
°

组成

元素组成(原子分数)
组成信息
化学式
Ru(PtRh3)2
Ru
2.00 · 11.1%
Pt
4.00 · 22.2%
Rh
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0204
eV/atom
形成能
-0.0010
eV/atom
校正后总能量
-131.1393
eV
原始总能量
-131.1393
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0227
eV
费米能级态密度
21.2211
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_654_spg15

分解产物

RuPt2Rh3 PtRh6 RuPtRh2

计算时间

2023-07-13 04:28:59.309056

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: agm005653945).

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 agm005653945
data_agm005653945
_cell_length_a     7.23571
_cell_length_b     7.23884
_cell_length_c     6.11644
_cell_angle_alpha  85.06321
_cell_angle_beta   64.86128
_cell_angle_gamma  64.59224
_cell_volume       260.15200
_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 0.19335 0.13661 0.89236 1.00000
  Ru2 Ru 0.80665 0.86339 0.10764 1.00000
  Pt1 Pt 0.13906 0.52980 0.78026 1.00000
  Pt2 Pt 0.47290 0.19292 0.44119 1.00000
  Pt3 Pt 0.86094 0.47020 0.21974 1.00000
  Pt4 Pt 0.52710 0.80708 0.55881 1.00000
  Rh1 Rh 0.41392 0.58518 0.33094 1.00000
  Rh2 Rh 0.97335 0.69491 0.44038 1.00000
  Rh3 Rh 0.58608 0.41482 0.66906 1.00000
  Rh4 Rh 0.02665 0.30509 0.55962 1.00000
  Rh5 Rh 0.91939 0.08005 0.33120 1.00000
  Rh6 Rh 0.69327 0.64114 0.89009 1.00000
  Rh7 Rh 0.08061 0.91995 0.66880 1.00000
  Rh8 Rh 0.30673 0.35886 0.10991 1.00000
  Rh9 Rh 0.24634 0.75465 0.00293 1.00000
  Rh10 Rh 0.36118 0.96977 0.21651 1.00000
  Rh11 Rh 0.75366 0.24535 0.99707 1.00000
  Rh12 Rh 0.63882 0.03023 0.78349 1.00000
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