Zn3(GaAg)4

Alexandria ALEX

Alex-ID: agm005709254 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Zn3(GaAg)4

Alex-ID

agm005709254

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

188.90

Å³

晶胞参数 a

2.9152

晶胞参数 b

2.9137

晶胞参数 c

22.4923

α 角

94.83

β 角

97.14

γ 角

89.29

组成

元素组成（原子分数）

组成信息

化学式

Zn3(GaAg)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0605

eV/atom

形成能

0.0081

eV/atom

校正后总能量

-27.2679

原始总能量

-27.2679

电子结构

间接带隙

0.0000

直接带隙

0.0203

费米能级态密度

2.5109

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_133_spg12

分解产物

Zn5Ag Zn2Ag Ga4Ag3

计算时间

2023-06-30 00:31:14.999934

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: agm005709254).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005709254
data_agm005709254
_cell_length_a     2.91519
_cell_length_b     2.91374
_cell_length_c     22.49230
_cell_angle_alpha  94.83097
_cell_angle_beta   97.13531
_cell_angle_gamma  89.28645
_cell_volume       188.89859
_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
  Zn1 Zn 0.69607 0.71746 0.26664 1.00000
  Zn2 Zn 0.30384 0.28242 0.73336 1.00000
  Zn3 Zn 0.00012 0.00030 0.00001 1.00000
  Ga1 Ga 0.14117 0.14930 0.18169 1.00000
  Ga2 Ga 0.22065 0.22361 0.54944 1.00000
  Ga3 Ga 0.77916 0.77597 0.45053 1.00000
  Ga4 Ga 0.85887 0.85079 0.81832 1.00000
  Ag1 Ag 0.58131 0.55794 0.08675 1.00000
  Ag2 Ag 0.41898 0.44260 0.91328 1.00000
  Ag3 Ag 0.73404 0.72478 0.64531 1.00000
  Ag4 Ag 0.26566 0.27496 0.35467 1.00000

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