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Zr2N2O

Alexandria ALEX

Alex-ID: agm005265605 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Zr2N2O
Alex-ID
agm005265605
元素数
3
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
288.79
ų
晶胞参数 a
5.6245
Å
晶胞参数 b
5.6245
Å
晶胞参数 c
17.1895
Å
α 角
73.21
°
β 角
73.21
°
γ 角
33.85
°

组成

元素组成（原子分数）
组成信息
化学式
Zr2N2O
Zr
8.00 · 40.0%
N
8.00 · 40.0%
O
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0924
eV/atom
形成能
-2.2561
eV/atom
校正后总能量
-196.9602
eV
原始总能量
-194.1510
eV

电子结构

间接带隙
0.9624
eV
直接带隙
1.0810
eV
费米能级态密度
-0.0185
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_157_spg12

分解产物

Zr2N2O

计算时间

2023-05-08 06:28:51.976655

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: agm005265605).

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 agm005265605
data_agm005265605
_cell_length_a     5.62454
_cell_length_b     5.62454
_cell_length_c     17.18946
_cell_angle_alpha  73.20612
_cell_angle_beta   73.20612
_cell_angle_gamma  33.85420
_cell_volume       288.79227
_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 0.74502 0.74502 0.91713 1.00000
  Zr2 Zr 0.99076 0.99076 0.66958 1.00000
  Zr3 Zr 0.23158 0.23158 0.42363 1.00000
  Zr4 Zr 0.00924 0.00924 0.33042 1.00000
  Zr5 Zr 0.25498 0.25498 0.08287 1.00000
  Zr6 Zr 0.21504 0.21504 0.75978 1.00000
  Zr7 Zr 0.76842 0.76842 0.57637 1.00000
  Zr8 Zr 0.78496 0.78496 0.24022 1.00000
  N1 N 0.82816 0.82816 0.78365 1.00000
  N2 N 0.17184 0.17184 0.21635 1.00000
  N3 N 0.15229 0.15229 0.55396 1.00000
  N4 N 0.39164 0.39164 0.29449 1.00000
  N5 N 0.62779 0.62779 0.36751 1.00000
  N6 N 0.37221 0.37221 0.63249 1.00000
  N7 N 0.84771 0.84771 0.44604 1.00000
  N8 N 0.60836 0.60836 0.70551 1.00000
  O1 O 0.65765 0.65765 0.04920 1.00000
  O2 O 0.34235 0.34235 0.95080 1.00000
  O3 O 0.13777 0.13777 0.88710 1.00000
  O4 O 0.86223 0.86223 0.11290 1.00000
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