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LaVN3

Alexandria ALEX

Alex-ID: agm003105134 · 空间群: P2_1/c (#14)

基础信息

化学式
LaVN3
Alex-ID
agm003105134
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
257.34
ų
晶胞参数 a
17.1050
Å
晶胞参数 b
5.4521
Å
晶胞参数 c
7.1349
Å
α 角
90.00
°
β 角
157.25
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaVN3
V
4.00 · 20.0%
La
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0999
eV/atom
形成能
-1.2064
eV/atom
校正后总能量
-175.7408
eV
原始总能量
-175.7408
eV

电子结构

间接带隙
0.1469
eV
直接带隙
0.2078
eV
费米能级态密度
2.0231
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_3288_spg14

分解产物

La2V2N5 N2

计算时间

2020-07-04 10:46:15

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: agm003105134).

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 agm003105134
data_agm003105134
_cell_length_a     17.10500
_cell_length_b     5.45208
_cell_length_c     7.13486
_cell_angle_alpha  90.00000
_cell_angle_beta   157.24707
_cell_angle_gamma  90.00000
_cell_volume       257.34169
_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 0.10893 0.27647 0.55132 1.00000
  V2 V 0.89107 0.72353 0.44868 1.00000
  V3 V 0.39107 0.77647 0.94868 1.00000
  V4 V 0.60893 0.22353 0.05132 1.00000
  La1 La 0.39004 0.74509 0.40650 1.00000
  La2 La 0.60996 0.25491 0.59350 1.00000
  La3 La 0.10996 0.24509 0.09350 1.00000
  La4 La 0.89004 0.75491 0.90650 1.00000
  N1 N 0.24435 0.98570 0.79770 1.00000
  N2 N 0.75565 0.01430 0.20230 1.00000
  N3 N 0.25565 0.48570 0.70230 1.00000
  N4 N 0.74435 0.51430 0.29770 1.00000
  N5 N 0.38691 0.27760 0.42982 1.00000
  N6 N 0.61309 0.72240 0.57018 1.00000
  N7 N 0.11309 0.77760 0.07018 1.00000
  N8 N 0.88691 0.22240 0.92982 1.00000
  N9 N 0.53750 0.89345 0.04271 1.00000
  N10 N 0.46250 0.10655 0.95729 1.00000
  N11 N 0.96250 0.39345 0.45729 1.00000
  N12 N 0.03750 0.60655 0.54271 1.00000
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