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Nb2Al3Tc4

Alexandria ALEX

Alex-ID: agm005640002 · 空间群: P-3m1 (#164)

基础信息

化学式
Nb2Al3Tc4
Alex-ID
agm005640002
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
138.28
ų
晶胞参数 a
4.4293
Å
晶胞参数 b
4.4295
Å
晶胞参数 c
8.1384
Å
α 角
89.99
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2Al3Tc4
Nb
2.00 · 22.2%
Al
3.00 · 33.3%
Tc
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0268
eV/atom
形成能
-0.3806
eV/atom
校正后总能量
-76.2653
eV
原始总能量
-76.2653
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
8.4797
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_138_spg12

分解产物

AlTc2 Al2Tc NbTc

计算时间

2023-06-30 19:12:04.174869

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: agm005640002).

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 agm005640002
data_agm005640002
_cell_length_a     4.42928
_cell_length_b     4.42954
_cell_length_c     8.13835
_cell_angle_alpha  89.98901
_cell_angle_beta   89.99921
_cell_angle_gamma  60.00210
_cell_volume       138.28283
_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 0.33327 0.78252 1.00000
  Nb2 Nb 0.66664 0.66673 0.21748 1.00000
  Al1 Al 0.33334 0.33334 0.43374 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.66666 0.66666 0.56626 1.00000
  Tc1 Tc 0.66669 0.66661 0.89030 1.00000
  Tc2 Tc 0.00001 0.00000 0.34809 1.00000
  Tc3 Tc 0.99999 1.00000 0.65191 1.00000
  Tc4 Tc 0.33331 0.33339 0.10970 1.00000
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