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CrN2

Alexandria ALEX

Alex-ID: agm005283767 · 空间群: C2 (#5)

基础信息

化学式
CrN2
Alex-ID
agm005283767
元素数
2
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
214.37
ų
晶胞参数 a
5.4966
Å
晶胞参数 b
5.4966
Å
晶胞参数 c
7.3131
Å
α 角
81.39
°
β 角
81.39
°
γ 角
95.59
°

组成

元素组成(原子分数)
组成信息
化学式
CrN2
Cr
4.00 · 33.3%
N
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.5239
eV/atom
形成能
-0.0499
eV/atom
校正后总能量
-102.7116
eV
原始总能量
-102.7115
eV

电子结构

间接带隙
0.0724
eV
直接带隙
0.2413
eV
费米能级态密度
1.4316
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_2103_spg5

分解产物

CrN2

计算时间

2023-05-05 07:26:38.918288

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: agm005283767).

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 agm005283767
data_agm005283767
_cell_length_a     5.49659
_cell_length_b     5.49659
_cell_length_c     7.31310
_cell_angle_alpha  81.38890
_cell_angle_beta   81.38890
_cell_angle_gamma  95.58655
_cell_volume       214.36666
_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 0.01185 0.01169 0.76190 1.00000
  Cr2 Cr 0.98831 0.98815 0.23810 1.00000
  Cr3 Cr 0.44547 0.18683 0.43496 1.00000
  Cr4 Cr 0.81317 0.55453 0.56504 1.00000
  N1 N 0.52847 0.47153 0.50000 1.00000
  N2 N 0.00748 0.99252 0.00000 1.00000
  N3 N 0.91677 0.29552 0.67421 1.00000
  N4 N 0.70448 0.08323 0.32579 1.00000
  N5 N 0.30407 0.99568 0.64588 1.00000
  N6 N 0.00432 0.69593 0.35412 1.00000
  N7 N 0.22964 0.18598 0.28355 1.00000
  N8 N 0.81402 0.77036 0.71645 1.00000
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