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Zr3Sc2Ge3

Alexandria ALEX

Alex-ID: agm009235192 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Zr3Sc2Ge3
Alex-ID
agm009235192
元素数
3
位点数
16
空间群
Amm2 (#38)
晶系
orthorhombic
体积
323.10
ų
晶胞参数 a
8.0598
Å
晶胞参数 b
8.0598
Å
晶胞参数 c
5.7289
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.75
°

组成

元素组成（原子分数）
组成信息
化学式
Zr3Sc2Ge3
Zr
6.00 · 37.5%
Sc
4.00 · 25.0%
Ge
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0169
eV/atom
形成能
-0.8046
eV/atom
校正后总能量
-117.1925
eV
原始总能量
-117.1925
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
12.3611
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_1761_spg38

分解产物

Zr5Ge3 Sc5Ge3

计算时间

2024-05-10 14:18:16.879080

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: agm009235192).

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 agm009235192
data_agm009235192
_cell_length_a     8.05979
_cell_length_b     8.05979
_cell_length_c     5.72893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.74936
_cell_volume       323.10414
_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 0.00133 0.24708 0.50000 1.00000
  Zr2 Zr 0.24708 0.00133 0.50000 1.00000
  Zr3 Zr 0.66624 0.33084 0.25097 1.00000
  Zr4 Zr 0.33084 0.66624 0.25097 1.00000
  Zr5 Zr 0.33084 0.66624 0.74903 1.00000
  Zr6 Zr 0.66624 0.33084 0.74903 1.00000
  Sc1 Sc 0.24915 0.24915 0.00000 1.00000
  Sc2 Sc 0.99977 0.75415 0.00000 1.00000
  Sc3 Sc 0.75415 0.99977 0.00000 1.00000
  Sc4 Sc 0.75632 0.75632 0.50000 1.00000
  Ge1 Ge 0.61013 0.61013 0.00000 1.00000
  Ge2 Ge 0.99983 0.38903 0.00000 1.00000
  Ge3 Ge 0.38903 0.99983 0.00000 1.00000
  Ge4 Ge 0.39057 0.39057 0.50000 1.00000
  Ge5 Ge 0.99803 0.61048 0.50000 1.00000
  Ge6 Ge 0.61048 0.99803 0.50000 1.00000
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