CrN2

Alexandria ALEX

Alex-ID: agm005239454 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式

CrN2

Alex-ID

agm005239454

元素数

位点数

空间群

Fd-3m (#227)

晶系

cubic

体积

1,084.46

Å³

晶胞参数 a

11.5321

晶胞参数 b

11.5321

晶胞参数 c

11.5321

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

CrN2

8.00 · 33.3%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.6299

eV/atom

形成能

0.0561

eV/atom

校正后总能量

-202.8813

原始总能量

-202.8813

电子结构

间接带隙

0.3545

直接带隙

0.3545

费米能级态密度

4.1077

总磁矩

0.0000

μB

其他信息

原型 ID

AB2_2100_spg227

分解产物

CrN2

计算时间

2023-05-09 20:07:36.876818

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: agm005239454).

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 agm005239454
data_agm005239454
_cell_length_a     11.53214
_cell_length_b     11.53214
_cell_length_c     11.53214
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1084.46237
_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
  Cr1 Cr 0.06407 0.06407 0.80778 1.00000
  Cr2 Cr 0.06407 0.06407 0.06407 1.00000
  Cr3 Cr 0.06407 0.80778 0.06407 1.00000
  Cr4 Cr 0.80778 0.06407 0.06407 1.00000
  Cr5 Cr 0.18593 0.18593 0.44222 1.00000
  Cr6 Cr 0.18593 0.18593 0.18593 1.00000
  Cr7 Cr 0.18593 0.44222 0.18593 1.00000
  Cr8 Cr 0.44222 0.18593 0.18593 1.00000
  N1 N 0.12183 0.87817 0.12183 1.00000
  N2 N 0.12183 0.87817 0.87817 1.00000
  N3 N 0.12183 0.12183 0.87817 1.00000
  N4 N 0.87817 0.12183 0.12183 1.00000
  N5 N 0.87817 0.87817 0.12183 1.00000
  N6 N 0.87817 0.12183 0.87817 1.00000
  N7 N 0.12817 0.37183 0.12817 1.00000
  N8 N 0.12817 0.37183 0.37183 1.00000
  N9 N 0.12817 0.12817 0.37183 1.00000
  N10 N 0.37183 0.12817 0.12817 1.00000
  N11 N 0.37183 0.37183 0.12817 1.00000
  N12 N 0.37183 0.12817 0.37183 1.00000
  N13 N 0.12500 0.12500 0.62500 1.00000
  N14 N 0.12500 0.12500 0.12500 1.00000
  N15 N 0.12500 0.62500 0.12500 1.00000
  N16 N 0.62500 0.12500 0.12500 1.00000

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