KPm2(ReN3)2

Alexandria ALEX

Alex-ID: agm004576508 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KPm2(ReN3)2

Alex-ID

agm004576508

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

223.32

Å³

晶胞参数 a

6.7380

晶胞参数 b

6.2697

晶胞参数 c

6.8918

α 角

114.20

β 角

82.81

γ 角

64.61

组成

元素组成（原子分数）

组成信息

化学式

KPm2(ReN3)2

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.1179

eV/atom

形成能

-0.7784

eV/atom

校正后总能量

-91.7770

原始总能量

-91.7770

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.6696

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_278_spg12

分解产物

K2PmReN4 KN3 PmReN2

计算时间

2022-06-24 11:08:59.210308

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: agm004576508).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004576508
data_agm004576508
_cell_length_a     6.73801
_cell_length_b     6.26967
_cell_length_c     6.89178
_cell_angle_alpha  114.19766
_cell_angle_beta   82.80549
_cell_angle_gamma  64.60516
_cell_volume       223.32172
_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
  Pm1 Pm 0.83148 0.35146 0.78053 1.00000
  Pm2 Pm 0.16852 0.64854 0.21947 1.00000
  Re1 Re 0.16498 0.77068 0.81483 1.00000
  Re2 Re 0.83502 0.22932 0.18517 1.00000
  N1 N 0.41583 0.69209 0.89958 1.00000
  N2 N 0.92440 0.46880 0.21246 1.00000
  N3 N 0.16513 0.85821 0.58854 1.00000
  N4 N 0.07560 0.53120 0.78754 1.00000
  N5 N 0.83487 0.14179 0.41146 1.00000
  N6 N 0.58417 0.30791 0.10042 1.00000

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