导航

HEAS Data Platform · 材料科学计算数据库

CeV3(CrN2)4

Alexandria ALEX

Alex-ID: agm047355413 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
CeV3(CrN2)4
Alex-ID
agm047355413
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
156.23
ų
晶胞参数 a
5.9627
Å
晶胞参数 b
5.9627
Å
晶胞参数 c
5.9627
Å
α 角
61.89
°
β 角
61.89
°
γ 角
61.89
°

组成

元素组成（原子分数）
组成信息
化学式
CeV3(CrN2)4
Ce
1.00 · 6.3%
V
3.00 · 18.8%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2328
eV/atom
形成能
-0.8684
eV/atom
校正后总能量
-149.2967
eV
原始总能量
-149.2966
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.5218
总磁矩
5.1903
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Ce3(CrN3)2 VN Ce3Cr10N11 CrN

计算时间

2024-08-08 03:11:25.663462

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: agm047355413).

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 agm047355413
data_agm047355413
_cell_length_a     5.96266
_cell_length_b     5.96266
_cell_length_c     5.96266
_cell_angle_alpha  61.88709
_cell_angle_beta   61.88709
_cell_angle_gamma  61.88709
_cell_volume       156.23390
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.26725 0.26725 0.73699 1.00000
  N2 N 0.26725 0.73699 0.26725 1.00000
  N3 N 0.24897 0.24897 0.24897 1.00000
  N4 N 0.73699 0.26725 0.26725 1.00000
  N5 N 0.26301 0.73275 0.73275 1.00000
  N6 N 0.75103 0.75103 0.75103 1.00000
  N7 N 0.73275 0.26301 0.73275 1.00000
  N8 N 0.73275 0.73275 0.26301 1.00000
获取直接链接