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Zn3GeAs4

Alexandria ALEX

Alex-ID: agm006097705 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
Zn3GeAs4
Alex-ID
agm006097705
元素数
3
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
370.17
ų
晶胞参数 a
6.8090
Å
晶胞参数 b
6.8954
Å
晶胞参数 c
7.8842
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
Zn3GeAs4
As
8.00 · 50.0%
Zn
6.00 · 37.5%
Ge
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0979
eV/atom
形成能
-0.0584
eV/atom
校正后总能量
-55.0344
eV
原始总能量
-55.0344
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0896
eV
费米能级态密度
8.1548
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_22_spg31

分解产物

ZnGeAs2 Zn3As2 ZnAs2

计算时间

2023-10-08 20:22:42.337886

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: agm006097705).

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 agm006097705
data_agm006097705
_cell_length_a     6.80897
_cell_length_b     6.89540
_cell_length_c     7.88423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.16899
_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
  As1 As 0.13477 0.83222 0.00000 1.00000
  As2 As 0.63711 0.16662 0.00000 1.00000
  As3 As 0.13176 0.33252 0.25092 1.00000
  As4 As 0.63176 0.66748 0.24908 1.00000
  As5 As 0.13711 0.83338 0.50000 1.00000
  As6 As 0.63477 0.16778 0.50000 1.00000
  As7 As 0.63176 0.66748 0.75092 1.00000
  As8 As 0.13176 0.33252 0.74908 1.00000
  Zn1 Zn 0.49481 0.83686 0.00000 1.00000
  Zn2 Zn 0.99196 0.66526 0.25202 1.00000
  Zn3 Zn 0.49196 0.33474 0.24798 1.00000
  Zn4 Zn 0.99481 0.16314 0.50000 1.00000
  Zn5 Zn 0.49196 0.33474 0.75202 1.00000
  Zn6 Zn 0.99196 0.66526 0.74798 1.00000
  Ge1 Ge 0.00114 0.16503 0.00000 1.00000
  Ge2 Ge 0.50114 0.83497 0.50000 1.00000
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