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Y7Ni3H2

Alexandria ALEX

Alex-ID: agm101258243 · 空间群: P1 (#1)

基础信息

化学式
Y7Ni3H2
Alex-ID
agm101258243
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
261.96
ų
晶胞参数 a
6.0764
Å
晶胞参数 b
6.1910
Å
晶胞参数 c
8.7907
Å
α 角
67.89
°
β 角
75.73
°
γ 角
58.97
°

组成

元素组成(原子分数)
组成信息
化学式
Y7Ni3H2
Y
7.00 · 58.3%
Ni
3.00 · 25.0%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1287
eV/atom
形成能
-0.2997
eV/atom
校正后总能量
-72.6691
eV
原始总能量
-72.6691
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
13.2468
总磁矩
-0.0003
μB

其他信息

原型 ID

A2B3C7_789_spg1

分解产物

Y3Ni2 Y3Ni YH2

计算时间

2025-05-16 10:37:43

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: agm101258243).

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 agm101258243
data_agm101258243
_cell_length_a     6.07639
_cell_length_b     6.19097
_cell_length_c     8.79071
_cell_angle_alpha  67.88723
_cell_angle_beta   75.73131
_cell_angle_gamma  58.97152
_cell_volume       261.95983
_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
  Y1 Y 0.61049 0.38059 0.52188 1.00000
  Y2 Y 0.22938 0.99338 0.69991 1.00000
  Y3 Y 0.89660 0.64056 0.76013 1.00000
  Y4 Y 0.51824 0.29543 0.90973 1.00000
  Y5 Y 0.68974 0.95285 0.31696 1.00000
  Y6 Y 0.35862 0.72956 0.13399 1.00000
  Y7 Y 0.04854 0.34664 0.21258 1.00000
  Ni1 Ni 0.94458 0.82643 0.98833 1.00000
  Ni2 Ni 0.11651 0.47925 0.46358 1.00000
  Ni3 Ni 0.12824 0.86648 0.45649 1.00000
  H1 H 0.43202 0.33027 0.15225 1.00000
  H2 H 0.52704 0.65855 0.88417 1.00000
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