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V2Zn(CrN2)3

Alexandria ALEX

Alex-ID: agm033226730 · 空间群: C2/m (#12)

基础信息

化学式
V2Zn(CrN2)3
Alex-ID
agm033226730
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
109.13
ų
晶胞参数 a
6.5492
Å
晶胞参数 b
6.5492
Å
晶胞参数 c
5.8541
Å
α 角
79.42
°
β 角
79.42
°
γ 角
26.27
°

组成

元素组成(原子分数)
组成信息
化学式
V2Zn(CrN2)3
V
2.00 · 16.7%
Zn
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1809
eV/atom
形成能
-0.6638
eV/atom
校正后总能量
-104.0662
eV
原始总能量
-104.0662
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
6.1134
总磁矩
5.9821
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

VZn2N3 VN CrN

计算时间

2024-08-14 21:57:36.371100

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: agm033226730).

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 agm033226730
data_agm033226730
_cell_length_a     6.54923
_cell_length_b     6.54923
_cell_length_c     5.85411
_cell_angle_alpha  79.41728
_cell_angle_beta   79.41728
_cell_angle_gamma  26.26793
_cell_volume       109.13378
_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
  V1 V 0.83442 0.83442 0.34649 1.00000
  V2 V 0.16558 0.16558 0.65351 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.83321 0.83321 0.83540 1.00000
  Cr3 Cr 0.16679 0.16679 0.16460 1.00000
  N1 N 0.32638 0.32638 0.08981 1.00000
  N2 N 0.66415 0.66415 0.41063 1.00000
  N3 N 0.67362 0.67362 0.91019 1.00000
  N4 N 0.00499 0.00499 0.73717 1.00000
  N5 N 0.99501 0.99501 0.26283 1.00000
  N6 N 0.33585 0.33585 0.58937 1.00000
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