导航

HEAS Data Platform · 材料科学计算数据库

K2Pr(ReN3)2

Alexandria ALEX

Alex-ID: agm004574331 · 空间群: C2/m (#12)

基础信息

化学式
K2Pr(ReN3)2
Alex-ID
agm004574331
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
224.91
ų
晶胞参数 a
6.3927
Å
晶胞参数 b
6.3911
Å
晶胞参数 c
7.5705
Å
α 角
118.05
°
β 角
90.00
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
K2Pr(ReN3)2
K
2.00 · 18.2%
Pr
1.00 · 9.1%
Re
2.00 · 18.2%
N
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1648
eV/atom
形成能
-0.5014
eV/atom
校正后总能量
-85.1142
eV
原始总能量
-85.1142
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0540
eV
费米能级态密度
3.8547
总磁矩
1.0320
μB

其他信息

原型 ID

AB2C2D6_0_spg12

分解产物

PrReN3 K2ReN3

计算时间

2022-06-24 07:31:24.521069

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: agm004574331).

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 agm004574331
data_agm004574331
_cell_length_a     6.39270
_cell_length_b     6.39112
_cell_length_c     7.57050
_cell_angle_alpha  118.05180
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00818
_cell_volume       224.90584
_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 0.70921 0.41841 0.18166 1.00000
  K2 K 0.29079 0.58159 0.81834 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.95738 0.91477 0.79539 1.00000
  Re2 Re 0.04262 0.08523 0.20461 1.00000
  N1 N 0.76554 0.53108 0.65460 1.00000
  N2 N 0.20209 0.93550 0.23719 1.00000
  N3 N 0.26659 0.06450 0.76281 1.00000
  N4 N 0.79791 0.06450 0.76281 1.00000
  N5 N 0.73341 0.93550 0.23719 1.00000
  N6 N 0.23446 0.46892 0.34540 1.00000
获取直接链接