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Zr10NiSn7

Alexandria ALEX

Alex-ID: agm008294083 · 空间群: P-31m (#162)

基础信息

化学式
Zr10NiSn7
Alex-ID
agm008294083
元素数
3
位点数
18
空间群
P-31m (#162)
晶系
trigonal
体积
393.74
ų
晶胞参数 a
8.7609
Å
晶胞参数 b
8.7609
Å
晶胞参数 c
5.9236
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr10NiSn7
Zr
10.00 · 55.6%
Ni
1.00 · 5.6%
Sn
7.00 · 38.9%

能量与稳定性

凸包上方能量
0.0041
eV/atom
形成能
-0.5910
eV/atom
校正后总能量
-129.9234
eV
原始总能量
-129.9234
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
10.4952
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C10_12_spg162

分解产物

Zr5Sn4 Zr5Sn3 ZrNiSn

计算时间

2024-05-04 14:59:35.077138

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: agm008294083).

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 agm008294083
data_agm008294083
_cell_length_a     8.76087
_cell_length_b     8.76087
_cell_length_c     5.92358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       393.73949
_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 0.66667 0.33333 0.50000 1.00000
  Zr2 Zr 0.33333 0.66667 0.50000 1.00000
  Zr3 Zr 0.33333 0.66667 0.00000 1.00000
  Zr4 Zr 0.66667 0.33333 0.00000 1.00000
  Zr5 Zr 0.26865 0.26865 0.73372 1.00000
  Zr6 Zr 0.00000 0.73135 0.73372 1.00000
  Zr7 Zr 0.73135 0.00000 0.73372 1.00000
  Zr8 Zr 0.73135 0.73135 0.26628 1.00000
  Zr9 Zr 0.00000 0.26865 0.26628 1.00000
  Zr10 Zr 0.26865 0.00000 0.26628 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.61258 0.61258 0.75580 1.00000
  Sn2 Sn 0.00000 0.38742 0.75580 1.00000
  Sn3 Sn 0.38742 0.00000 0.75580 1.00000
  Sn4 Sn 0.38742 0.38742 0.24420 1.00000
  Sn5 Sn 0.00000 0.61258 0.24420 1.00000
  Sn6 Sn 0.61258 0.00000 0.24420 1.00000
  Sn7 Sn 0.00000 0.00000 0.00000 1.00000
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