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Zr5CrSb2

Alexandria ALEX

Alex-ID: agm005226971 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Zr5CrSb2
Alex-ID
agm005226971
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
345.06
ų
晶胞参数 a
8.3574
Å
晶胞参数 b
8.3574
Å
晶胞参数 c
8.3574
Å
α 角
96.34
°
β 角
96.34
°
γ 角
141.19
°

组成

元素组成（原子分数）
组成信息
化学式
Zr5CrSb2
Zr
10.00 · 62.5%
Cr
2.00 · 12.5%
Sb
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0251
eV/atom
形成能
-0.4708
eV/atom
校正后总能量
-128.7511
eV
原始总能量
-128.7511
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
15.2221
总磁矩
-0.0011
μB

其他信息

原型 ID

AB2C5_91_spg140

分解产物

Zr3Sb ZrCr2 Zr2Sb

计算时间

2023-05-07 02:17:52.072749

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: agm005226971).

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 agm005226971
data_agm005226971
_cell_length_a     8.35737
_cell_length_b     8.35737
_cell_length_c     8.35737
_cell_angle_alpha  96.33765
_cell_angle_beta   96.33765
_cell_angle_gamma  141.18969
_cell_volume       345.06392
_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 0.07284 0.79632 0.86915 1.00000
  Zr2 Zr 0.92716 0.20368 0.13085 1.00000
  Zr3 Zr 0.79632 0.92716 0.72348 1.00000
  Zr4 Zr 0.42716 0.29632 0.72348 1.00000
  Zr5 Zr 0.20368 0.07284 0.27652 1.00000
  Zr6 Zr 0.57284 0.70368 0.27652 1.00000
  Zr7 Zr 0.70368 0.42716 0.13085 1.00000
  Zr8 Zr 0.29632 0.57284 0.86915 1.00000
  Zr9 Zr 0.75000 0.25000 0.50000 1.00000
  Zr10 Zr 0.25000 0.75000 0.50000 1.00000
  Cr1 Cr 0.75000 0.75000 0.00000 1.00000
  Cr2 Cr 0.25000 0.25000 0.00000 1.00000
  Sb1 Sb 0.16314 0.33686 0.50000 1.00000
  Sb2 Sb 0.83686 0.66314 0.50000 1.00000
  Sb3 Sb 0.33686 0.83686 0.17371 1.00000
  Sb4 Sb 0.66314 0.16314 0.82629 1.00000
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