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RhWSe2

Alexandria ALEX

Alex-ID: agm002018113 · 空间群: P1 (#1)

基础信息

化学式
RhWSe2
Alex-ID
agm002018113
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
172.13
ų
晶胞参数 a
3.2868
Å
晶胞参数 b
6.2734
Å
晶胞参数 c
8.6834
Å
α 角
78.02
°
β 角
80.46
°
γ 角
83.45
°

组成

元素组成(原子分数)
组成信息
化学式
RhWSe2
Rh
2.00 · 25.0%
W
2.00 · 25.0%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2568
eV/atom
形成能
-0.2083
eV/atom
校正后总能量
-56.2380
eV
原始总能量
-56.2380
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0995
eV
费米能级态密度
4.3724
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_6462_spg1

分解产物

Rh2Se3 Rh3W WSe2

计算时间

2021-11-13 05:48:41.378753

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: agm002018113).

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 agm002018113
data_agm002018113
_cell_length_a     3.28677
_cell_length_b     6.27343
_cell_length_c     8.68344
_cell_angle_alpha  78.01535
_cell_angle_beta   80.45976
_cell_angle_gamma  83.45180
_cell_volume       172.13222
_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 0.56999 0.34911 0.90546 1.00000
  Rh2 Rh 0.93623 0.67246 0.00184 1.00000
  W1 W 0.49685 0.92955 0.77003 1.00000
  W2 W 0.06627 0.62849 0.70151 1.00000
  Se1 Se 0.36226 0.95077 0.06126 1.00000
  Se2 Se 0.97701 0.23996 0.64649 1.00000
  Se3 Se 0.61731 0.80883 0.49173 1.00000
  Se4 Se 0.43333 0.41878 0.17365 1.00000
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