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NbNiTe

Alexandria ALEX

Alex-ID: agm005685374 · 空间群: P-3m1 (#164)

基础信息

化学式
NbNiTe
Alex-ID
agm005685374
元素数
3
位点数
6
空间群
P-3m1 (#164)
晶系
trigonal
体积
131.29
ų
晶胞参数 a
4.3568
Å
晶胞参数 b
4.3605
Å
晶胞参数 c
7.9777
Å
α 角
90.07
°
β 角
90.00
°
γ 角
119.97
°

组成

元素组成(原子分数)
组成信息
化学式
NbNiTe
Nb
2.00 · 33.3%
Ni
2.00 · 33.3%
Te
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2436
eV/atom
形成能
-0.1564
eV/atom
校正后总能量
-38.9291
eV
原始总能量
-38.9291
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
5.1074
总磁矩
0.0001
μB

其他信息

原型 ID

ABC_508_spg12

分解产物

Nb3Te4 NbNiTe2 NbNi3

计算时间

2023-06-17 22:28:51.777312

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: agm005685374).

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 agm005685374
data_agm005685374
_cell_length_a     4.35679
_cell_length_b     4.36051
_cell_length_c     7.97768
_cell_angle_alpha  90.07224
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97179
_cell_volume       131.29091
_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
  Nb1 Nb 0.33336 0.66672 0.42119 1.00000
  Nb2 Nb 0.66664 0.33328 0.57881 1.00000
  Ni1 Ni 0.99997 0.99994 0.65588 1.00000
  Ni2 Ni 0.00003 0.00006 0.34412 1.00000
  Te1 Te 0.66646 0.33293 0.21008 1.00000
  Te2 Te 0.33354 0.66707 0.78992 1.00000
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