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LaTa3(VN3)2

Alexandria ALEX

Alex-ID: agm038831739 · 空间群: C2/m (#12)

基础信息

化学式
LaTa3(VN3)2
Alex-ID
agm038831739
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
138.18
ų
晶胞参数 a
5.5189
Å
晶胞参数 b
5.5189
Å
晶胞参数 c
5.5513
Å
α 角
80.44
°
β 角
80.44
°
γ 角
119.96
°

组成

元素组成(原子分数)
组成信息
化学式
LaTa3(VN3)2
La
1.00 · 8.3%
Ta
3.00 · 25.0%
V
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3562
eV/atom
形成能
-1.0662
eV/atom
校正后总能量
-119.2313
eV
原始总能量
-119.2313
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
3.6648
总磁矩
3.2221
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

TaN La3(TaN3)2 V2N VN

计算时间

2024-10-15 04:00:38.236838

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: agm038831739).

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 agm038831739
data_agm038831739
_cell_length_a     5.51894
_cell_length_b     5.51894
_cell_length_c     5.55130
_cell_angle_alpha  80.44098
_cell_angle_beta   80.44098
_cell_angle_gamma  119.96352
_cell_volume       138.18007
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.82893 0.17107 0.00000 1.00000
  Ta2 Ta 0.17107 0.82893 0.00000 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  V1 V 0.66524 0.33476 0.50000 1.00000
  V2 V 0.33476 0.66524 0.50000 1.00000
  N1 N 0.55209 0.91279 0.76696 1.00000
  N2 N 0.72709 0.72709 0.23677 1.00000
  N3 N 0.44791 0.08721 0.23304 1.00000
  N4 N 0.91279 0.55209 0.76696 1.00000
  N5 N 0.27291 0.27291 0.76323 1.00000
  N6 N 0.08721 0.44791 0.23304 1.00000
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