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Zr2CN

Alexandria ALEX

Alex-ID: agm005674560 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Zr2CN
Alex-ID
agm005674560
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
204.18
ų
晶胞参数 a
5.7285
Å
晶胞参数 b
5.7227
Å
晶胞参数 c
7.3893
Å
α 角
104.91
°
β 角
104.94
°
γ 角
109.60
°

组成

元素组成（原子分数）
组成信息
化学式
Zr2CN
Zr
8.00 · 50.0%
C
4.00 · 25.0%
N
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-1.3838
eV/atom
校正后总能量
-159.2321
eV
原始总能量
-159.2321
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
4.8206
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_59_spg15

分解产物

Zr2CN

计算时间

2023-07-11 20:49:23.277335

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: agm005674560).

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 agm005674560
data_agm005674560
_cell_length_a     5.72854
_cell_length_b     5.72268
_cell_length_c     7.38929
_cell_angle_alpha  104.90510
_cell_angle_beta   104.93653
_cell_angle_gamma  109.59682
_cell_volume       204.17805
_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
  Zr1 Zr 0.18450 0.43829 0.37501 1.00000
  Zr2 Zr 0.56470 0.31034 0.12500 1.00000
  Zr3 Zr 0.06029 0.81466 0.12500 1.00000
  Zr4 Zr 0.30949 0.06328 0.62499 1.00000
  Zr5 Zr 0.69051 0.93672 0.37501 1.00000
  Zr6 Zr 0.93971 0.18534 0.87500 1.00000
  Zr7 Zr 0.43530 0.68966 0.87500 1.00000
  Zr8 Zr 0.81550 0.56171 0.62499 1.00000
  C1 C 0.18721 0.93721 0.87443 1.00000
  C2 C 0.93780 0.68780 0.37561 1.00000
  C3 C 0.06220 0.31220 0.62439 1.00000
  C4 C 0.81279 0.06279 0.12557 1.00000
  N1 N 0.56317 0.81317 0.62634 1.00000
  N2 N 0.68815 0.43815 0.87631 1.00000
  N3 N 0.31185 0.56185 0.12369 1.00000
  N4 N 0.43683 0.18683 0.37366 1.00000
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