V2CrN3

Alexandria ALEX

Alex-ID: agm033363395 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

V2CrN3

Alex-ID

agm033363395

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

211.35

Å³

晶胞参数 a

5.0909

晶胞参数 b

5.0909

晶胞参数 c

9.2796

α 角

78.69

β 角

78.69

γ 角

110.61

组成

元素组成（原子分数）

组成信息

化学式

V2CrN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.1759

eV/atom

形成能

-0.9668

eV/atom

校正后总能量

-230.0756

原始总能量

-230.0756

电子结构

间接带隙

0.0000

直接带隙

0.0317

费米能级态密度

15.1715

总磁矩

4.0897

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

CrN VN

计算时间

2024-10-15 12:09:23.403613

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: agm033363395).

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 agm033363395
data_agm033363395
_cell_length_a     5.09095
_cell_length_b     5.09095
_cell_length_c     9.27962
_cell_angle_alpha  78.69411
_cell_angle_beta   78.69411
_cell_angle_gamma  110.60724
_cell_volume       211.34555
_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 0.63637 0.85738 0.73501 1.00000
  V2 V 0.50795 0.28955 0.91013 1.00000
  V3 V 0.49205 0.71045 0.08987 1.00000
  V4 V 0.36363 0.14262 0.26499 1.00000
  V5 V 0.85738 0.63637 0.23501 1.00000
  V6 V 0.28955 0.50795 0.41013 1.00000
  V7 V 0.71045 0.49205 0.58987 1.00000
  V8 V 0.14262 0.36363 0.76499 1.00000
  Cr1 Cr 0.04084 0.79793 0.91946 1.00000
  Cr2 Cr 0.95916 0.20207 0.08054 1.00000
  Cr3 Cr 0.79793 0.04084 0.41946 1.00000
  Cr4 Cr 0.20207 0.95916 0.58054 1.00000
  N1 N 0.29318 0.55684 0.92108 1.00000
  N2 N 0.78905 0.04111 0.91550 1.00000
  N3 N 0.70683 0.44316 0.07892 1.00000
  N4 N 0.21095 0.95889 0.08450 1.00000
  N5 N 0.11463 0.38178 0.24415 1.00000
  N6 N 0.61822 0.88537 0.25585 1.00000
  N7 N 0.04111 0.78905 0.41550 1.00000
  N8 N 0.55684 0.29318 0.42108 1.00000
  N9 N 0.95889 0.21095 0.58450 1.00000
  N10 N 0.44316 0.70683 0.57892 1.00000
  N11 N 0.88537 0.61822 0.75585 1.00000
  N12 N 0.38178 0.11463 0.74415 1.00000

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