Rb3BN2

Alexandria ALEX

Alex-ID: agm005226003 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Rb3BN2

Alex-ID

agm005226003

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

562.34

Å³

晶胞参数 a

9.1750

晶胞参数 b

6.9344

晶胞参数 c

9.5506

α 角

67.74

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb3BN2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.1029

eV/atom

形成能

-0.4847

eV/atom

校正后总能量

-113.5720

原始总能量

-113.5720

电子结构

间接带隙

1.2240

直接带隙

1.2240

费米能级态密度

-0.0051

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_87_spg14

分解产物

BN Rb RbN3

计算时间

2023-05-09 12:21:55.481914

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: agm005226003).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005226003
data_agm005226003
_cell_length_a     9.17500
_cell_length_b     6.93444
_cell_length_c     9.55060
_cell_angle_alpha  67.73615
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       562.34184
_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 0.95680 0.74761 0.99649 1.00000
  Rb2 Rb 0.45680 0.25239 0.50351 1.00000
  Rb3 Rb 0.04320 0.25239 0.00351 1.00000
  Rb4 Rb 0.54320 0.74761 0.49649 1.00000
  Rb5 Rb 0.54064 0.77420 0.88972 1.00000
  Rb6 Rb 0.04064 0.22580 0.61028 1.00000
  Rb7 Rb 0.45936 0.22580 0.11028 1.00000
  Rb8 Rb 0.95936 0.77420 0.38972 1.00000
  Rb9 Rb 0.70651 0.26607 0.80613 1.00000
  Rb10 Rb 0.20651 0.73393 0.69387 1.00000
  Rb11 Rb 0.29349 0.73393 0.19387 1.00000
  Rb12 Rb 0.79349 0.26607 0.30613 1.00000
  B1 B 0.82263 0.80028 0.68079 1.00000
  B2 B 0.32263 0.19972 0.81921 1.00000
  B3 B 0.17737 0.19972 0.31921 1.00000
  B4 B 0.67737 0.80028 0.18079 1.00000
  N1 N 0.89970 0.61875 0.73139 1.00000
  N2 N 0.39970 0.38125 0.76861 1.00000
  N3 N 0.10030 0.38125 0.26861 1.00000
  N4 N 0.60030 0.61875 0.23139 1.00000
  N5 N 0.74518 0.98151 0.63039 1.00000
  N6 N 0.24518 0.01849 0.86961 1.00000
  N7 N 0.25482 0.01849 0.36961 1.00000
  N8 N 0.75482 0.98151 0.13039 1.00000

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