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K2ReN3

Alexandria ALEX

Alex-ID: agm005694717 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
K2ReN3
Alex-ID
agm005694717
元素数
3
位点数
12
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
255.09
ų
晶胞参数 a
6.9764
Å
晶胞参数 b
6.0046
Å
晶胞参数 c
6.9764
Å
α 角
90.00
°
β 角
119.21
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K2ReN3
K
4.00 · 33.3%
Re
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4917
eV/atom
校正后总能量
-82.9207
eV
原始总能量
-82.9207
eV

电子结构

间接带隙
0.9057
eV
直接带隙
0.9477
eV
费米能级态密度
-0.1437
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_42_spg36

分解产物

K2ReN3

计算时间

2023-08-23 21:44:54.589663

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: agm005694717).

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 agm005694717
data_agm005694717
_cell_length_a     6.97643
_cell_length_b     6.00462
_cell_length_c     6.97643
_cell_angle_alpha  90.00000
_cell_angle_beta   119.20656
_cell_angle_gamma  90.00000
_cell_volume       255.09382
_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
  K1 K 0.16071 0.47296 0.47391 1.00000
  K2 K 0.52609 0.97296 0.83929 1.00000
  K3 K 0.47391 0.47296 0.16071 1.00000
  K4 K 0.83929 0.97296 0.52609 1.00000
  Re1 Re 0.15095 0.95663 0.15095 1.00000
  Re2 Re 0.84905 0.45663 0.84905 1.00000
  N1 N 0.17405 0.98826 0.41505 1.00000
  N2 N 0.58495 0.48826 0.82595 1.00000
  N3 N 0.41505 0.98826 0.17405 1.00000
  N4 N 0.82595 0.48826 0.58495 1.00000
  N5 N 0.04886 0.66293 0.04886 1.00000
  N6 N 0.95114 0.16293 0.95114 1.00000
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