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Zr2Ni(H4Pt)3

Alexandria ALEX

Alex-ID: agm006552437 · 空间群: P1 (#1)

基础信息

化学式
Zr2Ni(H4Pt)3
Alex-ID
agm006552437
元素数
4
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
154.80
ų
晶胞参数 a
5.7102
Å
晶胞参数 b
5.5963
Å
晶胞参数 c
5.8929
Å
α 角
67.07
°
β 角
81.14
°
γ 角
63.24
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2Ni(H4Pt)3
Zr
2.00 · 11.1%
Ni
1.00 · 5.6%
H
12.00 · 66.7%
Pt
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.1469
eV/atom
形成能
-0.2223
eV/atom
校正后总能量
-84.0226
eV
原始总能量
-84.0226
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2002
eV
费米能级态密度
3.6386
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_710_spg1

分解产物

ZrNiH3 ZrPt3 H2

计算时间

2025-05-26 16:46:44

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: agm006552437).

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 agm006552437
data_agm006552437
_cell_length_a     5.71025
_cell_length_b     5.59629
_cell_length_c     5.89288
_cell_angle_alpha  67.06931
_cell_angle_beta   81.13960
_cell_angle_gamma  63.23929
_cell_volume       154.80480
_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
  Zr1 Zr 0.31832 0.44122 0.49608 1.00000
  Zr2 Zr 0.68248 0.76439 0.52404 1.00000
  Ni1 Ni 0.03064 0.88174 0.01150 1.00000
  H1 H 0.04123 0.71449 0.72287 1.00000
  H2 H 0.70742 0.99554 0.11723 1.00000
  H3 H 0.60080 0.05561 0.72731 1.00000
  H4 H 0.54514 0.64626 0.29767 1.00000
  H5 H 0.20322 0.53111 0.11093 1.00000
  H6 H 0.69177 0.16534 0.41228 1.00000
  H7 H 0.97720 0.40921 0.47620 1.00000
  H8 H 0.33298 0.81199 0.88045 1.00000
  H9 H 0.02067 0.84835 0.31577 1.00000
  H10 H 0.52458 0.49509 0.69009 1.00000
  H11 H 0.90019 0.25382 0.87875 1.00000
  H12 H 0.32950 0.10856 0.41788 1.00000
  Pt1 Pt 0.03145 0.07818 0.45424 1.00000
  Pt2 Pt 0.03710 0.41337 0.96425 1.00000
  Pt3 Pt 0.52533 0.88575 0.00245 1.00000
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