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P(HRu)5

Alexandria ALEX

Alex-ID: agm006540290 · 空间群: P-1 (#2)

基础信息

化学式
P(HRu)5
Alex-ID
agm006540290
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
99.94
ų
晶胞参数 a
4.6608
Å
晶胞参数 b
4.7393
Å
晶胞参数 c
4.7275
Å
α 角
80.86
°
β 角
98.24
°
γ 角
102.70
°

组成

元素组成(原子分数)
组成信息
化学式
P(HRu)5
P
1.00 · 9.1%
H
5.00 · 45.5%
Ru
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1903
eV/atom
形成能
0.0715
eV/atom
校正后总能量
-67.2015
eV
原始总能量
-67.2014
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0746
eV
费米能级态密度
4.9910
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C5_146_spg2

分解产物

H8Ru3 P2Ru3 Ru

计算时间

2024-02-28 02:24:59.474698

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: agm006540290).

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 agm006540290
data_agm006540290
_cell_length_a     4.66080
_cell_length_b     4.73935
_cell_length_c     4.72746
_cell_angle_alpha  80.85582
_cell_angle_beta   98.24487
_cell_angle_gamma  102.69535
_cell_volume       99.93807
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  H1 H 0.86141 0.37171 0.37896 1.00000
  H2 H 0.60743 0.76422 0.43050 1.00000
  H3 H 0.50000 0.50000 0.00000 1.00000
  H4 H 0.39257 0.23578 0.56950 1.00000
  H5 H 0.13859 0.62829 0.62104 1.00000
  Ru1 Ru 0.49662 0.14693 0.22280 1.00000
  Ru2 Ru 0.20719 0.59151 0.25317 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
  Ru4 Ru 0.79281 0.40849 0.74683 1.00000
  Ru5 Ru 0.50338 0.85307 0.77720 1.00000
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