ZnAg(AsO3)3

Alexandria ALEX

Alex-ID: agm021815677 · 空间群: Pcca (#54)

Alexandria Database API

基础信息

化学式

ZnAg(AsO3)3

Alex-ID

agm021815677

元素数

位点数

112

空间群

Pcca (#54)

晶系

orthorhombic

体积

1,746.69

Å³

晶胞参数 a

10.5492

晶胞参数 b

11.1831

晶胞参数 c

14.8060

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

ZnAg(AsO3)3

8.00 · 7.1%

24.00 · 21.4%

72.00 · 64.3%

能量与稳定性

凸包上方能量

0.0346

eV/atom

形成能

-1.5176

eV/atom

校正后总能量

-671.5903

原始总能量

-621.0255

电子结构

间接带隙

0.9674

直接带隙

0.9674

费米能级态密度

-0.1546

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D9_25_spg54

分解产物

AgAsO3 Zn(AsO3)2

计算时间

2024-11-03 20:42:35.709556

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: agm021815677).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm021815677
data_agm021815677
_cell_length_a     10.54916
_cell_length_b     11.18305
_cell_length_c     14.80598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1746.68788
_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 0.96396 0.50000 0.75000 1.00000
  Zn2 Zn 0.46396 0.50000 0.75000 1.00000
  Zn3 Zn 0.03604 0.50000 0.25000 1.00000
  Zn4 Zn 0.00000 0.00000 0.00000 1.00000
  Zn5 Zn 0.00000 0.00000 0.50000 1.00000
  Zn6 Zn 0.50000 0.00000 0.00000 1.00000
  Zn7 Zn 0.50000 0.00000 0.50000 1.00000
  Zn8 Zn 0.53604 0.50000 0.25000 1.00000
  Ag1 Ag 0.49538 0.74968 0.12418 1.00000
  Ag2 Ag 0.49538 0.25032 0.37582 1.00000
  Ag3 Ag 0.00462 0.74968 0.87582 1.00000
  Ag4 Ag 0.00462 0.25032 0.62418 1.00000
  Ag5 Ag 0.50462 0.25032 0.87582 1.00000
  Ag6 Ag 0.50462 0.74968 0.62418 1.00000
  Ag7 Ag 0.99538 0.25032 0.12418 1.00000
  Ag8 Ag 0.99538 0.74968 0.37582 1.00000
  As1 As 0.96182 0.74500 0.12427 1.00000
  As2 As 0.46182 0.25500 0.12427 1.00000
  As3 As 0.03818 0.74500 0.62427 1.00000
  As4 As 0.03818 0.25500 0.87573 1.00000
  As5 As 0.53818 0.25500 0.62427 1.00000
  As6 As 0.53818 0.74500 0.87573 1.00000
  As7 As 0.96182 0.25500 0.37573 1.00000
  As8 As 0.46182 0.74500 0.37573 1.00000
  As9 As 0.26090 0.95418 0.35464 1.00000
  As10 As 0.26090 0.04582 0.14536 1.00000
  As11 As 0.23910 0.95418 0.64536 1.00000
  As12 As 0.23910 0.04582 0.85464 1.00000
  As13 As 0.78690 0.51616 0.10353 1.00000
  As14 As 0.73910 0.95418 0.85464 1.00000
  As15 As 0.76090 0.04582 0.35464 1.00000
  As16 As 0.76090 0.95418 0.14536 1.00000
  As17 As 0.78690 0.48384 0.39647 1.00000
  As18 As 0.71310 0.51616 0.89647 1.00000
  As19 As 0.71310 0.48384 0.60353 1.00000
  As20 As 0.21310 0.48384 0.89647 1.00000
  As21 As 0.21310 0.51616 0.60353 1.00000
  As22 As 0.28690 0.48384 0.10353 1.00000
  As23 As 0.28690 0.51616 0.39647 1.00000
  As24 As 0.73910 0.04582 0.64536 1.00000
  O1 O 0.15473 0.56996 0.34898 1.00000
  O2 O 0.15473 0.43004 0.15102 1.00000
  O3 O 0.34527 0.56996 0.65102 1.00000
  O4 O 0.34527 0.43004 0.84898 1.00000
  O5 O 0.84527 0.43004 0.65102 1.00000
  O6 O 0.84527 0.56996 0.84898 1.00000
  O7 O 0.65473 0.43004 0.34898 1.00000
  O8 O 0.65473 0.56996 0.15102 1.00000
  O9 O 0.38494 0.57344 0.16276 1.00000
  O10 O 0.38494 0.42656 0.33724 1.00000
  O11 O 0.11506 0.57344 0.83724 1.00000
  O12 O 0.11506 0.42656 0.66276 1.00000
  O13 O 0.61506 0.42656 0.83724 1.00000
  O14 O 0.61506 0.57344 0.66276 1.00000
  O15 O 0.88494 0.42656 0.16276 1.00000
  O16 O 0.88494 0.57344 0.33724 1.00000
  O17 O 0.53917 0.83060 0.45063 1.00000
  O18 O 0.53917 0.16940 0.04937 1.00000
  O19 O 0.96083 0.83060 0.54937 1.00000
  O20 O 0.96083 0.16940 0.95063 1.00000
  O21 O 0.46083 0.16940 0.54937 1.00000
  O22 O 0.46083 0.83060 0.95063 1.00000
  O23 O 0.03917 0.16940 0.45063 1.00000
  O24 O 0.03917 0.83060 0.04937 1.00000
  O25 O 0.04709 0.67524 0.20384 1.00000
  O26 O 0.04709 0.32476 0.29616 1.00000
  O27 O 0.45291 0.67524 0.79616 1.00000
  O28 O 0.13669 0.90782 0.41735 1.00000
  O29 O 0.45291 0.32476 0.70384 1.00000
  O30 O 0.95291 0.67524 0.70384 1.00000
  O31 O 0.54709 0.32476 0.20384 1.00000
  O32 O 0.54709 0.67524 0.29616 1.00000
  O33 O 0.36760 0.94886 0.10390 1.00000
  O34 O 0.36760 0.05114 0.39610 1.00000
  O35 O 0.13240 0.94886 0.89610 1.00000
  O36 O 0.13240 0.05114 0.60390 1.00000
  O37 O 0.63240 0.05114 0.89610 1.00000
  O38 O 0.63240 0.94886 0.60390 1.00000
  O39 O 0.86760 0.05114 0.10390 1.00000
  O40 O 0.86760 0.94886 0.39610 1.00000
  O41 O 0.69065 0.00000 0.25000 1.00000
  O42 O 0.80935 0.00000 0.75000 1.00000
  O43 O 0.30935 0.00000 0.75000 1.00000
  O44 O 0.19065 0.00000 0.25000 1.00000
  O45 O 0.84183 0.82323 0.18627 1.00000
  O46 O 0.84183 0.17677 0.31373 1.00000
  O47 O 0.65817 0.82323 0.81373 1.00000
  O48 O 0.65817 0.17677 0.68627 1.00000
  O49 O 0.15817 0.17677 0.81373 1.00000
  O50 O 0.15817 0.82323 0.68627 1.00000
  O51 O 0.34183 0.17677 0.18627 1.00000
  O52 O 0.34183 0.82323 0.31373 1.00000
  O53 O 0.87489 0.63993 0.05681 1.00000
  O54 O 0.87489 0.36007 0.44319 1.00000
  O55 O 0.62511 0.63993 0.94319 1.00000
  O56 O 0.62511 0.36007 0.55681 1.00000
  O57 O 0.12511 0.36007 0.94319 1.00000
  O58 O 0.12511 0.63993 0.55681 1.00000
  O59 O 0.37489 0.36007 0.05681 1.00000
  O60 O 0.37489 0.63993 0.44319 1.00000
  O61 O 0.75000 0.55995 0.50000 1.00000
  O62 O 0.75000 0.44005 0.00000 1.00000
  O63 O 0.25000 0.44005 0.50000 1.00000
  O64 O 0.25000 0.55995 0.00000 1.00000
  O65 O 0.63669 0.90782 0.08265 1.00000
  O66 O 0.63669 0.09218 0.41735 1.00000
  O67 O 0.86331 0.90782 0.91735 1.00000
  O68 O 0.86331 0.09218 0.58265 1.00000
  O69 O 0.36331 0.09218 0.91735 1.00000
  O70 O 0.36331 0.90782 0.58265 1.00000
  O71 O 0.13669 0.09218 0.08265 1.00000
  O72 O 0.95291 0.32476 0.79616 1.00000

获取直接链接