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Nb3Al3Pt2

Alexandria ALEX

Alex-ID: agm010065327 · 空间群: Cmcm (#63)

基础信息

化学式
Nb3Al3Pt2
Alex-ID
agm010065327
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
268.99
ų
晶胞参数 a
5.7013
Å
晶胞参数 b
5.7013
Å
晶胞参数 c
14.2440
Å
α 角
90.00
°
β 角
90.00
°
γ 角
144.48
°

组成

元素组成(原子分数)
组成信息
化学式
Nb3Al3Pt2
Nb
6.00 · 37.5%
Al
6.00 · 37.5%
Pt
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1555
eV/atom
形成能
-0.5277
eV/atom
校正后总能量
-115.6875
eV
原始总能量
-115.6875
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0151
eV
费米能级态密度
8.5376
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_10_spg63

分解产物

Nb2Al3Pt Nb3Pt AlPt

计算时间

2024-03-22 04:22:26.904291

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: agm010065327).

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 agm010065327
data_agm010065327
_cell_length_a     5.70130
_cell_length_b     5.70130
_cell_length_c     14.24399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.48149
_cell_volume       268.98618
_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 0.03469 0.96531 0.87116 1.00000
  Nb2 Nb 0.96531 0.03469 0.37116 1.00000
  Nb3 Nb 0.03469 0.96531 0.62884 1.00000
  Nb4 Nb 0.96531 0.03469 0.12884 1.00000
  Nb5 Nb 0.37361 0.62639 0.75000 1.00000
  Nb6 Nb 0.62639 0.37361 0.25000 1.00000
  Al1 Al 0.38533 0.61467 0.97646 1.00000
  Al2 Al 0.61467 0.38533 0.47646 1.00000
  Al3 Al 0.38533 0.61467 0.52354 1.00000
  Al4 Al 0.61467 0.38533 0.02354 1.00000
  Al5 Al 0.63508 0.36492 0.75000 1.00000
  Al6 Al 0.36492 0.63508 0.25000 1.00000
  Pt1 Pt 0.23263 0.76737 0.38876 1.00000
  Pt2 Pt 0.76737 0.23263 0.88876 1.00000
  Pt3 Pt 0.23263 0.76737 0.11124 1.00000
  Pt4 Pt 0.76737 0.23263 0.61124 1.00000
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