导航

HEAS Data Platform · 材料科学计算数据库

NbSn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007477358 · 空间群: P1 (#1)

基础信息

化学式
NbSn(H4Pt)2
Alex-ID
agm007477358
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
110.71
ų
晶胞参数 a
4.0024
Å
晶胞参数 b
4.4237
Å
晶胞参数 c
6.5784
Å
α 角
85.66
°
β 角
103.64
°
γ 角
101.89
°

组成

元素组成(原子分数)
组成信息
化学式
NbSn(H4Pt)2
Nb
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2264
eV/atom
形成能
0.0056
eV/atom
校正后总能量
-52.0990
eV
原始总能量
-52.0990
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
3.0869
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2D8_840_spg12

分解产物

NbH2 SnPt H2 NbPt2

计算时间

2025-05-27 08:21:51

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: agm007477358).

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 agm007477358
data_agm007477358
_cell_length_a     4.00240
_cell_length_b     4.42374
_cell_length_c     6.57838
_cell_angle_alpha  85.66337
_cell_angle_beta   103.64378
_cell_angle_gamma  101.89293
_cell_volume       110.71281
_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 0.47106 0.01485 0.49926 1.00000
  Sn1 Sn 0.97421 0.00576 0.00631 1.00000
  H1 H 0.11652 0.78406 0.59711 1.00000
  H2 H 0.62564 0.33041 0.28238 1.00000
  H3 H 0.02317 0.10677 0.45216 1.00000
  H4 H 0.33112 0.67539 0.69578 1.00000
  H5 H 0.16207 0.63720 0.36021 1.00000
  H6 H 0.81100 0.39280 0.62166 1.00000
  H7 H 0.65698 0.85837 0.26463 1.00000
  H8 H 0.32703 0.16487 0.73120 1.00000
  Pt1 Pt 0.34684 0.55812 0.16556 1.00000
  Pt2 Pt 0.65435 0.47140 0.82373 1.00000
获取直接链接