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CeVN3

Alexandria ALEX

Alex-ID: agm005754276 · 空间群: P2_1/c (#14)

基础信息

化学式
CeVN3
Alex-ID
agm005754276
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
274.70
ų
晶胞参数 a
6.3746
Å
晶胞参数 b
7.2207
Å
晶胞参数 c
6.9260
Å
α 角
120.49
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeVN3
Ce
4.00 · 20.0%
V
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1101
eV/atom
形成能
-1.2196
eV/atom
校正后总能量
-180.0311
eV
原始总能量
-180.0310
eV

电子结构

间接带隙
0.9896
eV
直接带隙
1.0272
eV
费米能级态密度
-0.1019
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1822_spg14

分解产物

Ce3(VN3)2 VN N2

计算时间

2023-07-05 01:44:05.111716

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: agm005754276).

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 agm005754276
data_agm005754276
_cell_length_a     6.37457
_cell_length_b     7.22072
_cell_length_c     6.92600
_cell_angle_alpha  120.49269
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.70485
_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 0.73668 0.87790 0.41066 1.00000
  Ce2 Ce 0.26332 0.12210 0.58934 1.00000
  Ce3 Ce 0.23668 0.12210 0.08934 1.00000
  Ce4 Ce 0.76332 0.87790 0.91066 1.00000
  V1 V 0.37128 0.68291 0.57687 1.00000
  V2 V 0.62872 0.31709 0.42313 1.00000
  V3 V 0.87128 0.31709 0.92313 1.00000
  V4 V 0.12872 0.68291 0.07687 1.00000
  N1 N 0.94706 0.01769 0.71952 1.00000
  N2 N 0.05294 0.98231 0.28048 1.00000
  N3 N 0.44706 0.98231 0.78048 1.00000
  N4 N 0.55294 0.01769 0.21952 1.00000
  N5 N 0.30493 0.72622 0.35675 1.00000
  N6 N 0.69507 0.27378 0.64325 1.00000
  N7 N 0.80493 0.27378 0.14325 1.00000
  N8 N 0.19507 0.72622 0.85675 1.00000
  N9 N 0.84129 0.62804 0.04514 1.00000
  N10 N 0.15871 0.37196 0.95486 1.00000
  N11 N 0.34129 0.37196 0.45486 1.00000
  N12 N 0.65871 0.62804 0.54514 1.00000
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