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Cr(PtRh)3

Alexandria ALEX

Alex-ID: agm005990407 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Cr(PtRh)3
Alex-ID
agm005990407
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
221.03
ų
晶胞参数 a
5.3652
Å
晶胞参数 b
5.3652
Å
晶胞参数 c
7.6813
Å
α 角
90.00
°
β 角
90.00
°
γ 角
88.51
°

组成

元素组成（原子分数）
组成信息
化学式
Cr(PtRh)3
Cr
2.00 · 14.3%
Pt
6.00 · 42.9%
Rh
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.2421
eV/atom
形成能
0.1029
eV/atom
校正后总能量
-98.4432
eV
原始总能量
-98.4432
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
18.5913
总磁矩
2.5891
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

PtRh6 CrPt2Rh3 CrPt3

计算时间

2023-08-04 21:59:25.652149

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: agm005990407).

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 agm005990407
data_agm005990407
_cell_length_a     5.36515
_cell_length_b     5.36517
_cell_length_c     7.68126
_cell_angle_alpha  90.00211
_cell_angle_beta   90.00212
_cell_angle_gamma  88.50949
_cell_volume       221.03006
_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
  Cr1 Cr 0.25342 0.25342 1.00000 1.00000
  Cr2 Cr 0.74658 0.74658 0.00000 1.00000
  Pt1 Pt 1.00000 1.00000 0.75746 1.00000
  Pt2 Pt 0.50000 0.00002 0.24381 1.00000
  Pt3 Pt 0.00002 0.50000 0.24381 1.00000
  Pt4 Pt 0.50000 0.99998 0.75619 1.00000
  Pt5 Pt 0.99998 0.50000 0.75619 1.00000
  Pt6 Pt 0.00000 0.00000 0.24254 1.00000
  Rh1 Rh 0.25954 0.25954 0.50000 1.00000
  Rh2 Rh 0.25699 0.74302 0.50000 1.00000
  Rh3 Rh 0.74301 0.25698 0.50000 1.00000
  Rh4 Rh 0.27766 0.72234 0.00000 1.00000
  Rh5 Rh 0.72234 0.27766 1.00000 1.00000
  Rh6 Rh 0.74046 0.74046 0.50000 1.00000
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