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PtRh4W

Alexandria ALEX

Alex-ID: agm005751302 · 空间群: Cmcm (#63)

基础信息

化学式
PtRh4W
Alex-ID
agm005751302
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
178.53
ų
晶胞参数 a
4.2723
Å
晶胞参数 b
5.4217
Å
晶胞参数 c
8.1703
Å
α 角
70.62
°
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
PtRh4W
Pt
2.00 · 16.7%
Rh
8.00 · 66.7%
W
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2397
eV/atom
形成能
0.0161
eV/atom
校正后总能量
-96.7003
eV
原始总能量
-96.7003
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0319
eV
费米能级态密度
13.4666
总磁矩
0.0002
μB

其他信息

原型 ID

ABC4_1175_spg13

分解产物

Pt2Rh6W Pt4Rh4W Rh3W

计算时间

2023-08-05 03:41:14.171306

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: agm005751302).

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 agm005751302
data_agm005751302
_cell_length_a     4.27231
_cell_length_b     5.42169
_cell_length_c     8.17035
_cell_angle_alpha  70.62252
_cell_angle_beta   90.00030
_cell_angle_gamma  90.00089
_cell_volume       178.53049
_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
  Pt1 Pt 0.75000 0.87776 0.24447 1.00000
  Pt2 Pt 0.25000 0.12224 0.75553 1.00000
  Rh1 Rh 0.25000 0.54641 0.41344 1.00000
  Rh2 Rh 0.25000 0.71010 0.08562 1.00000
  Rh3 Rh 0.75000 0.95985 0.58656 1.00000
  Rh4 Rh 0.75000 0.79572 0.91438 1.00000
  Rh5 Rh 0.75000 0.45359 0.58656 1.00000
  Rh6 Rh 0.25000 0.04015 0.41344 1.00000
  Rh7 Rh 0.75000 0.28990 0.91438 1.00000
  Rh8 Rh 0.25000 0.20428 0.08562 1.00000
  W1 W 0.75000 0.37169 0.25663 1.00000
  W2 W 0.25000 0.62831 0.74337 1.00000
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