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RbPaNbN4

Alexandria ALEX

Alex-ID: agm005055152 · 空间群: P2_1/m (#11)

基础信息

化学式
RbPaNbN4
Alex-ID
agm005055152
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
282.64
ų
晶胞参数 a
6.1190
Å
晶胞参数 b
6.0165
Å
晶胞参数 c
8.6602
Å
α 角
90.00
°
β 角
117.56
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbPaNbN4
Rb
2.00 · 14.3%
Pa
2.00 · 14.3%
Nb
2.00 · 14.3%
N
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.3866
eV/atom
形成能
-0.9103
eV/atom
校正后总能量
-117.4365
eV
原始总能量
-117.4365
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
11.6437
总磁矩
0.5875
μB

其他信息

原型 ID

ABCD4_564_spg11

分解产物

RbN4 Nb5N6 RbNbN2 Pa7N12

计算时间

2022-08-01 02:04:00.628482

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: agm005055152).

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 agm005055152
data_agm005055152
_cell_length_a     6.11895
_cell_length_b     6.01655
_cell_length_c     8.66021
_cell_angle_alpha  90.00000
_cell_angle_beta   117.56351
_cell_angle_gamma  90.00000
_cell_volume       282.63803
_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 0.52104 0.75000 0.89255 1.00000
  Rb2 Rb 0.47896 0.25000 0.10745 1.00000
  Pa1 Pa 0.79846 0.75000 0.46177 1.00000
  Pa2 Pa 0.20154 0.25000 0.53823 1.00000
  Nb1 Nb 0.21822 0.75000 0.32857 1.00000
  Nb2 Nb 0.78178 0.25000 0.67143 1.00000
  N1 N 0.00279 0.48594 0.66078 1.00000
  N2 N 0.99721 0.98594 0.33922 1.00000
  N3 N 0.99721 0.51406 0.33922 1.00000
  N4 N 0.00279 0.01406 0.66078 1.00000
  N5 N 0.44498 0.75000 0.22311 1.00000
  N6 N 0.55502 0.25000 0.77689 1.00000
  N7 N 0.49534 0.75000 0.55320 1.00000
  N8 N 0.50466 0.25000 0.44680 1.00000
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