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Rh3W2

Alexandria ALEX

Alex-ID: agm005505865 · 空间群: Fdd2 (#43)

基础信息

化学式
Rh3W2
Alex-ID
agm005505865
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
150.51
ų
晶胞参数 a
8.1538
Å
晶胞参数 b
7.0831
Å
晶胞参数 c
5.2787
Å
α 角
81.11
°
β 角
59.12
°
γ 角
39.76
°

组成

元素组成(原子分数)
组成信息
化学式
Rh3W2
Rh
6.00 · 60.0%
W
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1766
eV/atom
形成能
-0.0588
eV/atom
校正后总能量
-96.5090
eV
原始总能量
-96.5090
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
7.7216
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_588_spg43

分解产物

Rh2W W

计算时间

2023-03-20 12:42:56.655439

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: agm005505865).

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 agm005505865
data_agm005505865
_cell_length_a     8.15377
_cell_length_b     7.08305
_cell_length_c     5.27873
_cell_angle_alpha  81.11433
_cell_angle_beta   59.12163
_cell_angle_gamma  39.76405
_cell_volume       150.51370
_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
  Rh1 Rh 0.34546 0.44754 0.74033 1.00000
  Rh2 Rh 0.46667 0.74033 0.44754 1.00000
  Rh3 Rh 0.80246 0.90454 0.78333 1.00000
  Rh4 Rh 0.50967 0.78333 0.90454 1.00000
  Rh5 Rh 0.92469 0.07531 0.07531 1.00000
  Rh6 Rh 0.17469 0.32531 0.32531 1.00000
  W1 W 0.36342 0.53490 0.20192 1.00000
  W2 W 0.89976 0.20192 0.53490 1.00000
  W3 W 0.71510 0.88658 0.35024 1.00000
  W4 W 0.04808 0.35024 0.88658 1.00000
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