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RbMnN

Alexandria ALEX

Alex-ID: agm005235331 · 空间群: Pnma (#62)

基础信息

化学式
RbMnN
Alex-ID
agm005235331
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
267.09
ų
晶胞参数 a
3.6155
Å
晶胞参数 b
6.8824
Å
晶胞参数 c
10.7337
Å
α 角
90.00
°
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
RbMnN
Rb
4.00 · 33.3%
Mn
4.00 · 33.3%
N
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1946
eV/atom
形成能
-0.1584
eV/atom
校正后总能量
-74.2592
eV
原始总能量
-74.2591
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0317
eV
费米能级态密度
5.4390
总磁矩
6.4901
μB

其他信息

原型 ID

ABC_213_spg62

分解产物

RbMnN2 Mn2N Rb

计算时间

2023-05-05 07:26:41.534312

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: agm005235331).

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 agm005235331
data_agm005235331
_cell_length_a     3.61554
_cell_length_b     6.88238
_cell_length_c     10.73369
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.09186
_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 0.25000 0.05728 0.67195 1.00000
  Rb2 Rb 0.25000 0.44272 0.17195 1.00000
  Rb3 Rb 0.75000 0.94272 0.32805 1.00000
  Rb4 Rb 0.75000 0.55728 0.82805 1.00000
  Mn1 Mn 0.25000 0.59943 0.53124 1.00000
  Mn2 Mn 0.25000 0.90057 0.03124 1.00000
  Mn3 Mn 0.75000 0.40057 0.46876 1.00000
  Mn4 Mn 0.75000 0.09943 0.96876 1.00000
  N1 N 0.25000 0.14863 0.95347 1.00000
  N2 N 0.25000 0.35137 0.45347 1.00000
  N3 N 0.75000 0.85137 0.04653 1.00000
  N4 N 0.75000 0.64863 0.54653 1.00000
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