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Y4CrN12

Alexandria ALEX

Alex-ID: agm099432166 · 空间群: P1 (#1)

基础信息

化学式
Y4CrN12
Alex-ID
agm099432166
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
245.92
ų
晶胞参数 a
3.3511
Å
晶胞参数 b
8.4100
Å
晶胞参数 c
8.8648
Å
α 角
84.23
°
β 角
81.96
°
γ 角
86.88
°

组成

元素组成(原子分数)
组成信息
化学式
Y4CrN12
Y
4.00 · 23.5%
Cr
1.00 · 5.9%
N
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.1683
eV/atom
形成能
-0.8269
eV/atom
校正后总能量
-144.9628
eV
原始总能量
-144.9628
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0712
eV
费米能级态密度
6.4299
总磁矩
1.7945
μB

其他信息

原型 ID

AB4C12_1677_spg1

分解产物

YN6 CrN2 YN

计算时间

2025-04-22 08:50:11

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: agm099432166).

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 agm099432166
data_agm099432166
_cell_length_a     3.35108
_cell_length_b     8.41004
_cell_length_c     8.86478
_cell_angle_alpha  84.23206
_cell_angle_beta   81.95729
_cell_angle_gamma  86.87557
_cell_volume       245.91638
_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 0.90957 0.95038 0.91252 1.00000
  Y2 Y 0.05706 0.94808 0.51801 1.00000
  Y3 Y 0.93177 0.56132 0.01830 1.00000
  Y4 Y 0.14639 0.55012 0.49362 1.00000
  Cr1 Cr 0.51102 0.71718 0.73806 1.00000
  N1 N 0.47350 0.94662 0.72245 1.00000
  N2 N 0.57181 0.02028 0.30192 1.00000
  N3 N 0.41908 0.32751 0.97009 1.00000
  N4 N 0.70339 0.47922 0.29816 1.00000
  N5 N 0.41370 0.74109 0.97867 1.00000
  N6 N 0.60220 0.74177 0.50869 1.00000
  N7 N 0.47474 0.19018 0.96108 1.00000
  N8 N 0.59409 0.33321 0.56940 1.00000
  N9 N 0.02236 0.61631 0.74942 1.00000
  N10 N 0.83322 0.00093 0.20433 1.00000
  N11 N 0.84922 0.23655 0.54086 1.00000
  N12 N 0.98688 0.38926 0.26441 1.00000
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