ReNi2N3

Alexandria ALEX

Alex-ID: agm005243248 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

ReNi2N3

Alex-ID

agm005243248

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

324.97

Å³

晶胞参数 a

4.9930

晶胞参数 b

4.9930

晶胞参数 c

13.4998

α 角

85.36

β 角

85.36

γ 角

103.12

组成

元素组成（原子分数）

组成信息

化学式

ReNi2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.1756

eV/atom

形成能

0.0728

eV/atom

校正后总能量

-189.7456

原始总能量

-189.7456

电子结构

间接带隙

0.0000

直接带隙

0.0486

费米能级态密度

12.4892

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_603_spg15

分解产物

Re2N3 Ni3N NiN2

计算时间

2023-05-09 20:54:08.991039

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: agm005243248).

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 agm005243248
data_agm005243248
_cell_length_a     4.99295
_cell_length_b     4.99295
_cell_length_c     13.49978
_cell_angle_alpha  85.36021
_cell_angle_beta   85.36021
_cell_angle_gamma  103.11902
_cell_volume       324.97382
_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
  Re1 Re 0.67657 0.78128 0.32532 1.00000
  Re2 Re 0.21872 0.32343 0.17468 1.00000
  Re3 Re 0.32343 0.21872 0.67468 1.00000
  Re4 Re 0.78128 0.67657 0.82532 1.00000
  Ni1 Ni 0.35162 0.78861 0.03152 1.00000
  Ni2 Ni 0.21139 0.64838 0.46848 1.00000
  Ni3 Ni 0.64838 0.21139 0.96848 1.00000
  Ni4 Ni 0.78861 0.35162 0.53152 1.00000
  Ni5 Ni 0.32725 0.16157 0.48950 1.00000
  Ni6 Ni 0.83843 0.67275 0.01050 1.00000
  Ni7 Ni 0.67275 0.83843 0.51050 1.00000
  Ni8 Ni 0.16157 0.32725 0.98950 1.00000
  N1 N 0.47286 0.52714 0.25000 1.00000
  N2 N 0.52714 0.47286 0.75000 1.00000
  N3 N 0.43670 0.96052 0.39300 1.00000
  N4 N 0.03948 0.56330 0.10700 1.00000
  N5 N 0.56330 0.03948 0.60700 1.00000
  N6 N 0.96052 0.43670 0.89300 1.00000
  N7 N 0.63824 0.86093 0.92689 1.00000
  N8 N 0.13907 0.36176 0.57311 1.00000
  N9 N 0.36176 0.13907 0.07311 1.00000
  N10 N 0.86093 0.63824 0.42689 1.00000
  N11 N 0.95408 0.04592 0.25000 1.00000
  N12 N 0.04592 0.95408 0.75000 1.00000

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