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Zr6Zn3Ga

Alexandria ALEX

Alex-ID: agm003580293 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式
Zr6Zn3Ga
Alex-ID
agm003580293
元素数
3
位点数
20
空间群
Pnnm (#58)
晶系
orthorhombic
体积
409.83
ų
晶胞参数 a
4.7311
Å
晶胞参数 b
8.1877
Å
晶胞参数 c
10.5798
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr6Zn3Ga
Zr
12.00 · 60.0%
Zn
6.00 · 30.0%
Ga
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1855
eV/atom
形成能
-0.1193
eV/atom
校正后总能量
-118.6907
eV
原始总能量
-118.6907
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
22.5172
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_295_spg58

分解产物

Zr2Ga ZrZn Zr

计算时间

2022-04-26 03:11:33.347660

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: agm003580293).

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 agm003580293
data_agm003580293
_cell_length_a     4.73114
_cell_length_b     8.18771
_cell_length_c     10.57985
_cell_angle_alpha  90.00006
_cell_angle_beta   90.00050
_cell_angle_gamma  89.99998
_cell_volume       409.83332
_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 0.50003 0.16614 0.91436 1.00000
  Zr2 Zr 0.50004 0.16697 0.58424 1.00000
  Zr3 Zr 0.50017 0.50084 0.24840 1.00000
  Zr4 Zr 0.49983 0.49916 0.75160 1.00000
  Zr5 Zr 0.49996 0.83303 0.41576 1.00000
  Zr6 Zr 0.49997 0.83386 0.08564 1.00000
  Zr7 Zr 0.00003 0.33385 0.41437 1.00000
  Zr8 Zr 0.00004 0.33303 0.08425 1.00000
  Zr9 Zr 0.00017 0.99916 0.74839 1.00000
  Zr10 Zr 0.99983 0.00084 0.25161 1.00000
  Zr11 Zr 0.99996 0.66697 0.91575 1.00000
  Zr12 Zr 0.99997 0.66615 0.58563 1.00000
  Zn1 Zn 0.50016 0.83279 0.74713 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.49984 0.16721 0.25287 1.00000
  Zn4 Zn 0.00016 0.66722 0.24710 1.00000
  Zn5 Zn 0.00000 0.00000 0.50000 1.00000
  Zn6 Zn 0.99984 0.33278 0.75290 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
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