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ReSiP

Alexandria ALEX

Alex-ID: agm005502124 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
ReSiP
Alex-ID
agm005502124
元素数
3
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
129.59
ų
晶胞参数 a
6.8609
Å
晶胞参数 b
6.8609
Å
晶胞参数 c
3.1790
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
ReSiP
Re
3.00 · 33.3%
Si
3.00 · 33.3%
P
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.7384
eV/atom
形成能
0.3427
eV/atom
校正后总能量
-66.7586
eV
原始总能量
-66.7586
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.6101
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7463_spg189

分解产物

Re2P5 Re3P4 Re4Si7

计算时间

2023-03-19 15:29:53.358727

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: agm005502124).

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 agm005502124
data_agm005502124
_cell_length_a     6.86087
_cell_length_b     6.86087
_cell_length_c     3.17895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       129.59040
_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
  Re1 Re 0.00000 0.73124 0.00000 1.00000
  Re2 Re 0.26876 0.26876 0.00000 1.00000
  Re3 Re 0.73124 0.00000 0.00000 1.00000
  Si1 Si 0.66667 0.33333 0.00000 1.00000
  Si2 Si 0.33333 0.66667 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.35632 0.50000 1.00000
  P2 P 0.64368 0.64368 0.50000 1.00000
  P3 P 0.35632 0.00000 0.50000 1.00000
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