Y2CrN3

Alexandria ALEX

Alex-ID: agm003230516 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Y2CrN3

Alex-ID

agm003230516

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

309.79

Å³

晶胞参数 a

5.8667

晶胞参数 b

10.5392

晶胞参数 c

11.4351

α 角

90.00

β 角

92.02

γ 角

153.92

组成

元素组成（原子分数）

组成信息

化学式

Y2CrN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0814

eV/atom

形成能

-1.4119

eV/atom

校正后总能量

-219.5132

原始总能量

-219.5132

电子结构

间接带隙

0.0000

直接带隙

0.0385

费米能级态密度

14.5254

总磁矩

0.0042

μB

其他信息

原型 ID

AB2C3_111_spg15

分解产物

CrN YN

计算时间

2021-12-20 14:39:38.739180

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: agm003230516).

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 agm003230516
data_agm003230516
_cell_length_a     5.86675
_cell_length_b     10.53916
_cell_length_c     11.43513
_cell_angle_alpha  90.00000
_cell_angle_beta   92.02209
_cell_angle_gamma  153.92397
_cell_volume       309.78649
_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
  Y1 Y 0.45813 0.02588 0.85365 1.00000
  Y2 Y 0.54187 0.56774 0.64635 1.00000
  Y3 Y 0.54187 0.97412 0.14635 1.00000
  Y4 Y 0.45813 0.43226 0.35365 1.00000
  Y5 Y 0.53191 0.87376 0.57216 1.00000
  Y6 Y 0.46809 0.34185 0.92784 1.00000
  Y7 Y 0.46809 0.12624 0.42784 1.00000
  Y8 Y 0.53191 0.65815 0.07216 1.00000
  Cr1 Cr 0.57922 0.28569 0.67264 1.00000
  Cr2 Cr 0.42078 0.70647 0.82736 1.00000
  Cr3 Cr 0.42078 0.71431 0.32736 1.00000
  Cr4 Cr 0.57922 0.29353 0.17264 1.00000
  N1 N 1.00000 0.62504 0.75000 1.00000
  N2 N 0.00000 0.37496 0.25000 1.00000
  N3 N 0.60453 0.12410 0.63074 1.00000
  N4 N 0.39547 0.51957 0.86926 1.00000
  N5 N 0.39547 0.87590 0.36926 1.00000
  N6 N 0.60453 0.48043 0.13074 1.00000
  N7 N 0.48554 0.14676 0.03675 1.00000
  N8 N 0.51446 0.66122 0.46325 1.00000
  N9 N 0.51446 0.85324 0.96325 1.00000
  N10 N 0.48554 0.33878 0.53675 1.00000
  N11 N 1.00000 0.99514 0.75000 1.00000
  N12 N 0.00000 0.00486 0.25000 1.00000

获取直接链接