导航

HEAS Data Platform · 材料科学计算数据库

NiSn(H3Pd)2

Alexandria ALEX

Alex-ID: agm007758063 · 空间群: C2/c (#15)

基础信息

化学式
NiSn(H3Pd)2
Alex-ID
agm007758063
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
191.52
ų
晶胞参数 a
4.6514
Å
晶胞参数 b
6.8631
Å
晶胞参数 c
6.8623
Å
α 角
79.24
°
β 角
69.40
°
γ 角
69.45
°

组成

元素组成(原子分数)
组成信息
化学式
NiSn(H3Pd)2
Ni
2.00 · 10.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1374
eV/atom
形成能
-0.0544
eV/atom
校正后总能量
-80.3097
eV
原始总能量
-80.3097
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3130
eV
费米能级态密度
3.0868
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

SnPd2 NiH4 H2

计算时间

2025-05-27 19:52:56

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: agm007758063).

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 agm007758063
data_agm007758063
_cell_length_a     4.65136
_cell_length_b     6.86308
_cell_length_c     6.86231
_cell_angle_alpha  79.24059
_cell_angle_beta   69.40500
_cell_angle_gamma  69.45403
_cell_volume       191.51893
_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
  Ni1 Ni 0.24978 0.41552 0.58465 1.00000
  Ni2 Ni 0.75022 0.58448 0.41535 1.00000
  Sn1 Sn 0.24988 0.76075 0.23981 1.00000
  Sn2 Sn 0.75012 0.23925 0.76019 1.00000
  H1 H 0.35978 0.14757 0.58277 1.00000
  H2 H 0.13945 0.41712 0.85261 1.00000
  H3 H 0.64022 0.85243 0.41723 1.00000
  H4 H 0.86055 0.58288 0.14739 1.00000
  H5 H 0.90985 0.85337 0.82508 1.00000
  H6 H 0.58996 0.17530 0.14671 1.00000
  H7 H 0.09015 0.14663 0.17492 1.00000
  H8 H 0.41004 0.82470 0.85329 1.00000
  H9 H 0.38871 0.61602 0.59616 1.00000
  H10 H 0.11184 0.40447 0.38349 1.00000
  H11 H 0.61129 0.38398 0.40384 1.00000
  H12 H 0.88816 0.59553 0.61651 1.00000
  Pd1 Pd 0.75074 0.63699 0.89866 1.00000
  Pd2 Pd 0.74888 0.10190 0.36317 1.00000
  Pd3 Pd 0.24926 0.36301 0.10134 1.00000
  Pd4 Pd 0.25112 0.89810 0.63683 1.00000
获取直接链接