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Rb3Pa3WN8

Alexandria ALEX

Alex-ID: agm004701464 · 空间群: R-3m (#166)

基础信息

化学式
Rb3Pa3WN8
Alex-ID
agm004701464
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
282.35
ų
晶胞参数 a
6.9309
Å
晶胞参数 b
6.9312
Å
晶胞参数 c
7.8809
Å
α 角
116.12
°
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
Rb3Pa3WN8
Rb
3.00 · 20.0%
Pa
3.00 · 20.0%
W
1.00 · 6.7%
N
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1326
eV/atom
形成能
-1.1591
eV/atom
校正后总能量
-125.3581
eV
原始总能量
-125.3581
eV

电子结构

间接带隙
1.2080
eV
直接带隙
1.4286
eV
费米能级态密度
-0.0015
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

Rb15W7N19 RbN3 Pa7N12 Rb

计算时间

2023-02-12 09:04:59.619896

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: agm004701464).

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 agm004701464
data_agm004701464
_cell_length_a     6.93089
_cell_length_b     6.93122
_cell_length_c     7.88091
_cell_angle_alpha  116.12020
_cell_angle_beta   89.99985
_cell_angle_gamma  119.99846
_cell_volume       282.35182
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  N1 N 0.28172 0.56344 0.34539 1.00000
  N2 N 0.71828 0.43656 0.65461 1.00000
  N3 N 0.79650 0.59301 0.35006 1.00000
  N4 N 0.20350 0.40699 0.64994 1.00000
  N5 N 0.79649 0.05333 0.35005 1.00000
  N6 N 0.20351 0.94667 0.64995 1.00000
  N7 N 0.25684 0.05333 0.35005 1.00000
  N8 N 0.74316 0.94667 0.64995 1.00000
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