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NbCrNi6

Alexandria ALEX

Alex-ID: agm005804553 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
NbCrNi6
Alex-ID
agm005804553
元素数
3
位点数
32
空间群
Cmmm (#65)
晶系
orthorhombic
体积
382.95
ų
晶胞参数 a
6.2883
Å
晶胞参数 b
6.2883
Å
晶胞参数 c
10.2764
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.54
°

组成

元素组成（原子分数）
组成信息
化学式
NbCrNi6
Nb
4.00 · 12.5%
Cr
4.00 · 12.5%
Ni
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.0385
eV/atom
形成能
-0.1196
eV/atom
校正后总能量
-221.4122
eV
原始总能量
-221.4122
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
22.3437
总磁矩
13.0183
μB

其他信息

原型 ID

ABC6_17_spg65

分解产物

CrNi2 Ni NbNi3

计算时间

2023-07-24 19:52:23.067753

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: agm005804553).

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 agm005804553
data_agm005804553
_cell_length_a     6.28833
_cell_length_b     6.28833
_cell_length_c     10.27644
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.54230
_cell_volume       382.95378
_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 0.74757 0.25243 0.00000 1.00000
  Nb2 Nb 0.25243 0.74757 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.74466 1.00000
  Nb4 Nb 0.50000 0.50000 0.25534 1.00000
  Cr1 Cr 0.74508 0.25492 0.50000 1.00000
  Cr2 Cr 0.25492 0.74508 0.50000 1.00000
  Cr3 Cr 0.00000 0.00000 0.74360 1.00000
  Cr4 Cr 0.00000 0.00000 0.25640 1.00000
  Ni1 Ni 0.75101 0.24899 0.74908 1.00000
  Ni2 Ni 0.12374 0.37147 0.87379 1.00000
  Ni3 Ni 0.87626 0.62853 0.87379 1.00000
  Ni4 Ni 0.24899 0.75101 0.74908 1.00000
  Ni5 Ni 0.62853 0.87626 0.87379 1.00000
  Ni6 Ni 0.37147 0.12374 0.87379 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
  Ni8 Ni 0.87785 0.62685 0.62373 1.00000
  Ni9 Ni 0.62685 0.87785 0.62373 1.00000
  Ni10 Ni 0.75101 0.24899 0.25092 1.00000
  Ni11 Ni 0.12215 0.37315 0.37627 1.00000
  Ni12 Ni 0.87785 0.62685 0.37627 1.00000
  Ni13 Ni 0.24899 0.75101 0.25092 1.00000
  Ni14 Ni 0.62685 0.87785 0.37627 1.00000
  Ni15 Ni 0.37315 0.12215 0.37627 1.00000
  Ni16 Ni 0.50000 0.50000 0.00000 1.00000
  Ni17 Ni 0.87626 0.62853 0.12621 1.00000
  Ni18 Ni 0.62853 0.87626 0.12621 1.00000
  Ni19 Ni 0.00000 0.00000 0.50000 1.00000
  Ni20 Ni 0.37315 0.12215 0.62373 1.00000
  Ni21 Ni 0.12215 0.37315 0.62373 1.00000
  Ni22 Ni 0.00000 0.00000 0.00000 1.00000
  Ni23 Ni 0.37147 0.12374 0.12621 1.00000
  Ni24 Ni 0.12374 0.37147 0.12621 1.00000
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