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Rb(PH)4

Alexandria ALEX

Alex-ID: agm011138136 · 空间群: P-1 (#2)

基础信息

化学式
Rb(PH)4
Alex-ID
agm011138136
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
163.48
ų
晶胞参数 a
4.2714
Å
晶胞参数 b
6.2415
Å
晶胞参数 c
6.8448
Å
α 角
110.75
°
β 角
84.71
°
γ 角
106.65
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(PH)4
Rb
1.00 · 11.1%
P
4.00 · 44.4%
H
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0653
eV/atom
形成能
-0.1704
eV/atom
校正后总能量
-37.0998
eV
原始总能量
-37.0998
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
0.4855
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C4_691_spg71

分解产物

Rb3P11 PH3 Rb3P7

计算时间

2024-02-19 12:52:24

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: agm011138136).

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 agm011138136
data_agm011138136
_cell_length_a     4.27135
_cell_length_b     6.24146
_cell_length_c     6.84476
_cell_angle_alpha  110.74893
_cell_angle_beta   84.70631
_cell_angle_gamma  106.65421
_cell_volume       163.47559
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  P1 P 0.19740 0.91244 0.93343 1.00000
  P2 P 0.80260 0.08756 0.06657 1.00000
  P3 P 0.93021 0.32125 0.87605 1.00000
  P4 P 0.06979 0.67875 0.12395 1.00000
  H1 H 0.55792 0.00227 0.45484 1.00000
  H2 H 0.39997 0.66802 0.13793 1.00000
  H3 H 0.60003 0.33198 0.86207 1.00000
  H4 H 0.44208 0.99773 0.54516 1.00000
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