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Zr10NiSb4Pb

Alexandria ALEX

Alex-ID: agm021920882 · 空间群: I422 (#97)

Alexandria Database API

基础信息

化学式
Zr10NiSb4Pb
Alex-ID
agm021920882
元素数
4
位点数
16
空间群
I422 (#97)
晶系
tetragonal
体积
350.70
ų
晶胞参数 a
8.4042
Å
晶胞参数 b
8.4042
Å
晶胞参数 c
8.4042
Å
α 角
96.33
°
β 角
96.33
°
γ 角
141.22
°

组成

元素组成（原子分数）
组成信息
化学式
Zr10NiSb4Pb
Zr
10.00 · 62.5%
Ni
1.00 · 6.3%
Sb
4.00 · 25.0%
Pb
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0239
eV/atom
形成能
-0.5627
eV/atom
校正后总能量
-120.4667
eV
原始总能量
-120.4667
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0370
eV
费米能级态密度
12.4229
总磁矩
0.0001
μB

其他信息

原型 ID

ABC4D10_21_spg97

分解产物

Zr2Sb Zr6NiSb2 Zr5NiSb3 Zr5Pb4

计算时间

2025-02-02 11:52:39

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: agm021920882).

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 agm021920882
data_agm021920882
_cell_length_a     8.40423
_cell_length_b     8.40423
_cell_length_c     8.40423
_cell_angle_alpha  96.32811
_cell_angle_beta   96.32811
_cell_angle_gamma  141.21995
_cell_volume       350.70256
_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 0.66295 0.95767 0.14121 1.00000
  Zr2 Zr 0.81646 0.52173 0.85879 1.00000
  Zr3 Zr 0.18354 0.04233 0.70528 1.00000
  Zr4 Zr 0.33705 0.47827 0.29472 1.00000
  Zr5 Zr 0.95767 0.81646 0.29472 1.00000
  Zr6 Zr 0.52173 0.66295 0.70528 1.00000
  Zr7 Zr 0.04233 0.33705 0.85879 1.00000
  Zr8 Zr 0.47827 0.18354 0.14121 1.00000
  Zr9 Zr 0.00000 0.50000 0.50000 1.00000
  Zr10 Zr 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.58630 0.41370 0.50000 1.00000
  Sb2 Sb 0.91370 0.08630 0.50000 1.00000
  Sb3 Sb 0.08630 0.58630 0.17261 1.00000
  Sb4 Sb 0.41370 0.91370 0.82739 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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