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Nb3(AsPt)4

Alexandria ALEX

Alex-ID: agm009761606 · 空间群: C2/m (#12)

基础信息

化学式
Nb3(AsPt)4
Alex-ID
agm009761606
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
197.67
ų
晶胞参数 a
14.5023
Å
晶胞参数 b
14.5023
Å
晶胞参数 c
4.6358
Å
α 角
77.54
°
β 角
77.54
°
γ 角
11.99
°

组成

元素组成(原子分数)
组成信息
化学式
Nb3(AsPt)4
Nb
3.00 · 27.3%
As
4.00 · 36.4%
Pt
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.3644
eV/atom
形成能
-0.2684
eV/atom
校正后总能量
-76.1123
eV
原始总能量
-76.1123
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
7.3246
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_56_spg71

分解产物

NbPt2 NbAs As2Pt

计算时间

2024-03-22 07:39:49.620930

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: agm009761606).

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 agm009761606
data_agm009761606
_cell_length_a     14.50229
_cell_length_b     14.50229
_cell_length_c     4.63575
_cell_angle_alpha  77.53655
_cell_angle_beta   77.53655
_cell_angle_gamma  11.98688
_cell_volume       197.66509
_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 0.87314 0.87314 0.48468 1.00000
  Nb2 Nb 0.12686 0.12686 0.51532 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.32229 0.32229 0.93086 1.00000
  As2 As 0.45280 0.45280 0.41348 1.00000
  As3 As 0.54720 0.54720 0.58652 1.00000
  As4 As 0.67771 0.67771 0.06914 1.00000
  Pt1 Pt 0.29137 0.29137 0.46258 1.00000
  Pt2 Pt 0.58794 0.58794 0.05946 1.00000
  Pt3 Pt 0.41206 0.41206 0.94054 1.00000
  Pt4 Pt 0.70863 0.70863 0.53742 1.00000
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