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Zr3(ZnSn)4

Alexandria ALEX

Alex-ID: agm010052849 · 空间群: C2/m (#12)

基础信息

化学式
Zr3(ZnSn)4
Alex-ID
agm010052849
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
226.01
ų
晶胞参数 a
7.9782
Å
晶胞参数 b
7.9782
Å
晶胞参数 c
7.4066
Å
α 角
72.99
°
β 角
72.99
°
γ 角
30.20
°

组成

元素组成(原子分数)
组成信息
化学式
Zr3(ZnSn)4
Zr
3.00 · 27.3%
Zn
4.00 · 36.4%
Sn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1733
eV/atom
形成能
-0.1875
eV/atom
校正后总能量
-48.8315
eV
原始总能量
-48.8315
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0149
eV
费米能级态密度
4.5693
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_1_spg71

分解产物

Zr5Zn39 Zr2Zn5Sn ZrSn2

计算时间

2024-04-06 15:00:32

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: agm010052849).

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 agm010052849
data_agm010052849
_cell_length_a     7.97820
_cell_length_b     7.97820
_cell_length_c     7.40655
_cell_angle_alpha  72.98836
_cell_angle_beta   72.98836
_cell_angle_gamma  30.20194
_cell_volume       226.00641
_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 0.88330 0.88330 0.14942 1.00000
  Zr2 Zr 0.11670 0.11670 0.85058 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.62436 0.62436 0.54005 1.00000
  Zn2 Zn 0.29120 0.29120 0.93418 1.00000
  Zn3 Zn 0.37564 0.37564 0.45995 1.00000
  Zn4 Zn 0.70880 0.70880 0.06582 1.00000
  Sn1 Sn 0.77983 0.77983 0.66009 1.00000
  Sn2 Sn 0.22017 0.22017 0.33991 1.00000
  Sn3 Sn 0.53042 0.53042 0.17467 1.00000
  Sn4 Sn 0.46958 0.46958 0.82533 1.00000
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