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Li2Nd(VN2)3

Alexandria ALEX

Alex-ID: agm044124271 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li2Nd(VN2)3
Alex-ID
agm044124271
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
124.00
ų
晶胞参数 a
5.1752
Å
晶胞参数 b
5.1752
Å
晶胞参数 c
5.6238
Å
α 角
81.76
°
β 角
81.76
°
γ 角
120.67
°

组成

元素组成（原子分数）
组成信息
化学式
Li2Nd(VN2)3
Li
2.00 · 16.7%
Nd
1.00 · 8.3%
V
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1292
eV/atom
形成能
-1.0668
eV/atom
校正后总能量
-96.4727
eV
原始总能量
-96.4727
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0158
eV
费米能级态密度
5.2228
总磁矩
1.0099
μB

其他信息

原型 ID

AB2C3D6_42_spg12

分解产物

LiVN2 Li7VN4 Nd3(VN3)2 VN

计算时间

2024-08-08 01:02:17.985918

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: agm044124271).

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 agm044124271
data_agm044124271
_cell_length_a     5.17519
_cell_length_b     5.17519
_cell_length_c     5.62382
_cell_angle_alpha  81.76013
_cell_angle_beta   81.76013
_cell_angle_gamma  120.67202
_cell_volume       123.99809
_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
  Li1 Li 0.66584 0.33416 0.50000 1.00000
  Li2 Li 0.33416 0.66584 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  V1 V 0.81839 0.18161 0.00000 1.00000
  V2 V 0.18161 0.81839 0.00000 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  N1 N 0.55763 0.90577 0.79180 1.00000
  N2 N 0.75380 0.75380 0.20038 1.00000
  N3 N 0.44237 0.09423 0.20820 1.00000
  N4 N 0.90577 0.55763 0.79180 1.00000
  N5 N 0.24620 0.24620 0.79962 1.00000
  N6 N 0.09423 0.44237 0.20820 1.00000
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