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NdTh2(VN2)3

Alexandria ALEX

Alex-ID: agm034605430 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
NdTh2(VN2)3
Alex-ID
agm034605430
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
151.22
ų
晶胞参数 a
7.3763
Å
晶胞参数 b
7.3763
Å
晶胞参数 c
6.5601
Å
α 角
78.45
°
β 角
78.45
°
γ 角
25.65
°

组成

元素组成（原子分数）
组成信息
化学式
NdTh2(VN2)3
Nd
1.00 · 8.3%
Th
2.00 · 16.7%
V
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3271
eV/atom
形成能
-1.2144
eV/atom
校正后总能量
-109.2607
eV
原始总能量
-109.2607
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
5.5029
总磁矩
0.8071
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Th2VN3 NdThN2 VN

计算时间

2024-10-15 05:01:44.832183

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: agm034605430).

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 agm034605430
data_agm034605430
_cell_length_a     7.37626
_cell_length_b     7.37626
_cell_length_c     6.56012
_cell_angle_alpha  78.44546
_cell_angle_beta   78.44546
_cell_angle_gamma  25.65257
_cell_volume       151.22481
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.16808 0.16808 0.67806 1.00000
  Th2 Th 0.83192 0.83192 0.32194 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.15558 0.15558 0.18361 1.00000
  V3 V 0.84442 0.84442 0.81639 1.00000
  N1 N 0.67530 0.67530 0.95077 1.00000
  N2 N 0.34609 0.34609 0.60254 1.00000
  N3 N 0.32470 0.32470 0.04923 1.00000
  N4 N 0.00724 0.00724 0.28107 1.00000
  N5 N 0.99276 0.99276 0.71893 1.00000
  N6 N 0.65391 0.65391 0.39746 1.00000
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