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Nd2VTcN5

Alexandria ALEX

Alex-ID: agm005164041 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Nd2VTcN5
Alex-ID
agm005164041
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
233.92
ų
晶胞参数 a
3.3885
Å
晶胞参数 b
7.1360
Å
晶胞参数 c
9.9588
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.73
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2VTcN5
Nd
4.00 · 22.2%
V
2.00 · 11.1%
Tc
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0575
eV/atom
形成能
-1.0929
eV/atom
校正后总能量
-157.2550
eV
原始总能量
-157.2550
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0796
eV
费米能级态密度
4.8094
总磁矩
1.6092
μB

其他信息

原型 ID

ABC2D5_200_spg36

分解产物

Nd3(VN3)2 NdTcN2 N2 VN

计算时间

2023-01-17 01:12:52.062172

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: agm005164041).

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 agm005164041
data_agm005164041
_cell_length_a     3.38851
_cell_length_b     7.13595
_cell_length_c     9.95877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.73461
_cell_volume       233.91983
_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 0.86475 0.72949 0.81054 1.00000
  Nd2 Nd 0.11876 0.23751 0.68276 1.00000
  Nd3 Nd 0.13525 0.27051 0.31054 1.00000
  Nd4 Nd 0.88124 0.76249 0.18276 1.00000
  V1 V 0.55693 0.11386 0.94794 1.00000
  V2 V 0.44307 0.88614 0.44794 1.00000
  Tc1 Tc 0.79022 0.58044 0.52720 1.00000
  Tc2 Tc 0.20978 0.41956 0.02720 1.00000
  N1 N 0.34666 0.69332 0.00845 1.00000
  N2 N 0.68221 0.36442 0.88058 1.00000
  N3 N 0.49931 0.99861 0.79136 1.00000
  N4 N 0.29719 0.59437 0.64513 1.00000
  N5 N 0.95837 0.91674 0.53001 1.00000
  N6 N 0.65334 0.30668 0.50845 1.00000
  N7 N 0.31779 0.63558 0.38058 1.00000
  N8 N 0.50069 0.00139 0.29136 1.00000
  N9 N 0.70281 0.40563 0.14513 1.00000
  N10 N 0.04163 0.08326 0.03001 1.00000
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