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KSr2(ReN3)2

Alexandria ALEX

Alex-ID: agm004576501 · 空间群: P-1 (#2)

基础信息

化学式
KSr2(ReN3)2
Alex-ID
agm004576501
元素数
4
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
230.87
ų
晶胞参数 a
6.5761
Å
晶胞参数 b
6.4102
Å
晶胞参数 c
7.0846
Å
α 角
112.62
°
β 角
90.48
°
γ 角
59.49
°

组成

元素组成(原子分数)
组成信息
化学式
KSr2(ReN3)2
K
1.00 · 9.1%
Sr
2.00 · 18.2%
Re
2.00 · 18.2%
N
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1989
eV/atom
形成能
-0.5340
eV/atom
校正后总能量
-82.9658
eV
原始总能量
-82.9658
eV

电子结构

间接带隙
0.1493
eV
直接带隙
0.2240
eV
费米能级态密度
1.9654
总磁矩
-1.0161
μB

其他信息

原型 ID

AB2C2D6_307_spg2

分解产物

KSr2ReN4 K2ReN3 SrReN3 Re

计算时间

2022-06-24 11:37:41.980125

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: agm004576501).

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 agm004576501
data_agm004576501
_cell_length_a     6.57608
_cell_length_b     6.41015
_cell_length_c     7.08460
_cell_angle_alpha  112.61644
_cell_angle_beta   90.48372
_cell_angle_gamma  59.49149
_cell_volume       230.86644
_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 0.50000 0.00000 0.50000 1.00000
  Sr1 Sr 0.82835 0.42375 0.77044 1.00000
  Sr2 Sr 0.17165 0.57625 0.22956 1.00000
  Re1 Re 0.13348 0.79352 0.80742 1.00000
  Re2 Re 0.86652 0.20648 0.19258 1.00000
  N1 N 0.40892 0.77681 0.76670 1.00000
  N2 N 0.83095 0.48642 0.15980 1.00000
  N3 N 0.94957 0.88647 0.62757 1.00000
  N4 N 0.16905 0.51358 0.84020 1.00000
  N5 N 0.05043 0.11353 0.37243 1.00000
  N6 N 0.59108 0.22319 0.23330 1.00000
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