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RbBaN3

Alexandria ALEX

Alex-ID: agm005276128 · 空间群: Fddd (#70)

基础信息

化学式
RbBaN3
Alex-ID
agm005276128
元素数
3
位点数
20
空间群
Fddd (#70)
晶系
orthorhombic
体积
641.54
ų
晶胞参数 a
15.5118
Å
晶胞参数 b
15.2055
Å
晶胞参数 c
6.7013
Å
α 角
79.97
°
β 角
74.86
°
γ 角
25.18
°

组成

元素组成(原子分数)
组成信息
化学式
RbBaN3
Rb
4.00 · 20.0%
Ba
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
1.8602
eV/atom
形成能
1.2844
eV/atom
校正后总能量
-81.3039
eV
原始总能量
-81.3039
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
8.5464
总磁矩
24.0000
μB

其他信息

原型 ID

ABC3_4472_spg70

分解产物

BaN2 Rb RbN3

计算时间

2023-05-08 09:06:48.458178

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: agm005276128).

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 agm005276128
data_agm005276128
_cell_length_a     15.51175
_cell_length_b     15.20547
_cell_length_c     6.70130
_cell_angle_alpha  79.96835
_cell_angle_beta   74.85508
_cell_angle_gamma  25.17658
_cell_volume       641.54326
_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 0.67727 0.67727 0.82273 1.00000
  Rb2 Rb 0.42727 0.42727 0.57273 1.00000
  Rb3 Rb 0.82273 0.82273 0.67727 1.00000
  Rb4 Rb 0.57273 0.57273 0.42727 1.00000
  Ba1 Ba 0.17736 0.17736 0.32264 1.00000
  Ba2 Ba 0.92736 0.92736 0.07264 1.00000
  Ba3 Ba 0.32264 0.32264 0.17736 1.00000
  Ba4 Ba 0.07264 0.07264 0.92736 1.00000
  N1 N 0.62488 0.09896 0.34058 1.00000
  N2 N 0.09896 0.62488 0.93559 1.00000
  N3 N 0.21314 0.78686 0.78686 1.00000
  N4 N 0.78686 0.21314 0.21314 1.00000
  N5 N 0.46314 0.03686 0.03686 1.00000
  N6 N 0.03686 0.46314 0.46314 1.00000
  N7 N 0.90942 0.31441 0.62512 1.00000
  N8 N 0.31441 0.90942 0.15104 1.00000
  N9 N 0.34058 0.93559 0.62488 1.00000
  N10 N 0.93559 0.34058 0.09896 1.00000
  N11 N 0.62512 0.15104 0.90942 1.00000
  N12 N 0.15104 0.62512 0.31441 1.00000
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