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ScNiH6Pt

Alexandria ALEX

Alex-ID: agm007016751 · 空间群: Imma (#74)

基础信息

化学式
ScNiH6Pt
Alex-ID
agm007016751
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
171.24
ų
晶胞参数 a
6.5542
Å
晶胞参数 b
6.5542
Å
晶胞参数 c
6.5542
Å
α 角
134.50
°
β 角
118.24
°
γ 角
79.97
°

组成

元素组成(原子分数)
组成信息
化学式
ScNiH6Pt
Sc
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%
Pt
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1952
eV/atom
形成能
-0.1842
eV/atom
校正后总能量
-78.5997
eV
原始总能量
-78.5997
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
4.1274
总磁矩
0.4250
μB

其他信息

原型 ID

ABCD6_121_spg74

分解产物

ScNiH4 NiH4 H2 ScPt3

计算时间

2024-03-26 06:40:04.939010

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: agm007016751).

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 agm007016751
data_agm007016751
_cell_length_a     6.55417
_cell_length_b     6.55417
_cell_length_c     6.55417
_cell_angle_alpha  134.50382
_cell_angle_beta   118.24464
_cell_angle_gamma  79.96824
_cell_volume       171.24270
_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
  Sc1 Sc 0.76363 0.51363 0.25000 1.00000
  Sc2 Sc 0.23637 0.48637 0.75000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  H1 H 0.81373 0.06373 0.75000 1.00000
  H2 H 0.41907 0.66907 0.75000 1.00000
  H3 H 0.81940 0.64221 0.70108 1.00000
  H4 H 0.44113 0.11832 0.79892 1.00000
  H5 H 0.81940 0.11832 0.17719 1.00000
  H6 H 0.44113 0.64221 0.32281 1.00000
  H7 H 0.18627 0.93627 0.25000 1.00000
  H8 H 0.58093 0.33093 0.25000 1.00000
  H9 H 0.18060 0.35779 0.29892 1.00000
  H10 H 0.55887 0.88168 0.20108 1.00000
  H11 H 0.18060 0.88168 0.82281 1.00000
  H12 H 0.55887 0.35779 0.67719 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
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