导航

HEAS Data Platform · 材料科学计算数据库

Nb3Al2ZnC

Alexandria ALEX

Alex-ID: agm050851655 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Nb3Al2ZnC
Alex-ID
agm050851655
元素数
4
位点数
28
空间群
Fd-3m (#227)
晶系
cubic
体积
415.62
ų
晶胞参数 a
8.3767
Å
晶胞参数 b
8.3767
Å
晶胞参数 c
8.3767
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nb3Al2ZnC
Nb
12.00 · 42.9%
Al
8.00 · 28.6%
Zn
4.00 · 14.3%
C
4.00 · 14.3%

能量与稳定性

凸包上方能量
0.0110
eV/atom
形成能
-0.4255
eV/atom
校正后总能量
-204.7229
eV
原始总能量
-204.7229
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.5853
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D3_38_spg227

分解产物

Nb2AlC NbAlZn

计算时间

2024-10-03 09:18:43.169335

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: agm050851655).

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 agm050851655
data_agm050851655
_cell_length_a     8.37667
_cell_length_b     8.37667
_cell_length_c     8.37667
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       415.62292
_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 0.18499 0.18499 0.81501 1.00000
  Nb2 Nb 0.06501 0.43499 0.43499 1.00000
  Nb3 Nb 0.43499 0.06501 0.06501 1.00000
  Nb4 Nb 0.43499 0.43499 0.06501 1.00000
  Nb5 Nb 0.43499 0.06501 0.43499 1.00000
  Nb6 Nb 0.06501 0.43499 0.06501 1.00000
  Nb7 Nb 0.81501 0.18499 0.81501 1.00000
  Nb8 Nb 0.18499 0.81501 0.81501 1.00000
  Nb9 Nb 0.81501 0.18499 0.18499 1.00000
  Nb10 Nb 0.18499 0.81501 0.18499 1.00000
  Nb11 Nb 0.06501 0.06501 0.43499 1.00000
  Nb12 Nb 0.81501 0.81501 0.18499 1.00000
  Al1 Al 0.83554 0.83554 0.49337 1.00000
  Al2 Al 0.41446 0.75663 0.41446 1.00000
  Al3 Al 0.41446 0.41446 0.41446 1.00000
  Al4 Al 0.75663 0.41446 0.41446 1.00000
  Al5 Al 0.83554 0.83554 0.83554 1.00000
  Al6 Al 0.49337 0.83554 0.83554 1.00000
  Al7 Al 0.83554 0.49337 0.83554 1.00000
  Al8 Al 0.41446 0.41446 0.75663 1.00000
  Zn1 Zn 0.62500 0.62500 0.12500 1.00000
  Zn2 Zn 0.62500 0.12500 0.62500 1.00000
  Zn3 Zn 0.62500 0.62500 0.62500 1.00000
  Zn4 Zn 0.12500 0.62500 0.62500 1.00000
  C1 C 0.12500 0.12500 0.62500 1.00000
  C2 C 0.12500 0.62500 0.12500 1.00000
  C3 C 0.12500 0.12500 0.12500 1.00000
  C4 C 0.62500 0.12500 0.12500 1.00000
获取直接链接