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RbCoN

Alexandria ALEX

Alex-ID: agm005678539 · 空间群: Cmce (#64)

基础信息

化学式
RbCoN
Alex-ID
agm005678539
元素数
3
位点数
12
空间群
Cmce (#64)
晶系
orthorhombic
体积
356.02
ų
晶胞参数 a
6.0748
Å
晶胞参数 b
6.0755
Å
晶胞参数 c
10.1029
Å
α 角
90.00
°
β 角
107.29
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbCoN
Rb
4.00 · 33.3%
Co
4.00 · 33.3%
N
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0130
eV/atom
形成能
-0.1801
eV/atom
校正后总能量
-66.3369
eV
原始总能量
-66.3369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
7.6723
总磁矩
0.1124
μB

其他信息

原型 ID

ABC_996_spg64

分解产物

Rb Co RbN3

计算时间

2023-06-18 01:12:05.845118

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: agm005678539).

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 agm005678539
data_agm005678539
_cell_length_a     6.07480
_cell_length_b     6.07545
_cell_length_c     10.10292
_cell_angle_alpha  90.00000
_cell_angle_beta   107.29246
_cell_angle_gamma  90.00000
_cell_volume       356.01640
_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 0.88128 0.00006 0.25985 1.00000
  Rb2 Rb 0.61872 0.50006 0.74015 1.00000
  Rb3 Rb 0.11872 0.99994 0.74015 1.00000
  Rb4 Rb 0.38128 0.49994 0.25985 1.00000
  Co1 Co 0.63236 0.86765 0.49999 1.00000
  Co2 Co 0.86764 0.36765 0.50001 1.00000
  Co3 Co 0.36764 0.13235 0.50001 1.00000
  Co4 Co 0.13236 0.63235 0.49999 1.00000
  N1 N 0.83688 0.66314 0.50000 1.00000
  N2 N 0.66312 0.16314 0.50000 1.00000
  N3 N 0.16312 0.33686 0.50000 1.00000
  N4 N 0.33688 0.83686 0.50000 1.00000
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