Zn11Cu(MoO4)12

Alexandria ALEX

Alex-ID: agm005223565 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Zn11Cu(MoO4)12

Alex-ID

agm005223565

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,092.20

Å³

晶胞参数 a

9.8810

晶胞参数 b

10.3561

晶胞参数 c

12.0980

α 角

114.36

β 角

101.02

γ 角

93.83

组成

元素组成（原子分数）

组成信息

化学式

Zn11Cu(MoO4)12

11.00 · 15.3%

1.00 · 1.4%

12.00 · 16.7%

48.00 · 66.7%

能量与稳定性

凸包上方能量

0.0127

eV/atom

形成能

-1.9473

eV/atom

校正后总能量

-526.3901

原始总能量

-450.3082

电子结构

间接带隙

0.8818

直接带隙

0.8866

费米能级态密度

-0.1836

总磁矩

0.9411

μB

其他信息

原型 ID

AB11C12D48_0_spg1

分解产物

ZnMoO4 CuO MoO3

计算时间

2023-01-19 14:04:03.416738

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: agm005223565).

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 agm005223565
data_agm005223565
_cell_length_a     9.88098
_cell_length_b     10.35615
_cell_length_c     12.09797
_cell_angle_alpha  114.35659
_cell_angle_beta   101.02312
_cell_angle_gamma  93.82976
_cell_volume       1092.19725
_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 0.48375 0.91139 0.17544 1.00000
  Zn2 Zn 0.98311 0.90925 0.67518 1.00000
  Zn3 Zn 0.01782 0.09041 0.32419 1.00000
  Zn4 Zn 0.51612 0.09054 0.82557 1.00000
  Zn5 Zn 0.12724 0.48516 0.82663 1.00000
  Zn6 Zn 0.62199 0.48666 0.32099 1.00000
  Zn7 Zn 0.37296 0.51358 0.67509 1.00000
  Zn8 Zn 0.87212 0.51105 0.17449 1.00000
  Zn9 Zn 0.93005 0.71184 0.81464 1.00000
  Zn10 Zn 0.07197 0.28622 0.18385 1.00000
  Zn11 Zn 0.56989 0.28737 0.68506 1.00000
  Cu1 Cu 0.43455 0.74006 0.33360 1.00000
  Mo1 Mo 0.84143 0.37778 0.54985 1.00000
  Mo2 Mo 0.34546 0.37392 0.04997 1.00000
  Mo3 Mo 0.65615 0.62630 0.94825 1.00000
  Mo4 Mo 0.15508 0.62348 0.44706 1.00000
  Mo5 Mo 0.26774 0.83646 0.87256 1.00000
  Mo6 Mo 0.77007 0.83730 0.37033 1.00000
  Mo7 Mo 0.23103 0.16050 0.62937 1.00000
  Mo8 Mo 0.73324 0.16093 0.12910 1.00000
  Mo9 Mo 0.13590 0.75483 0.12228 1.00000
  Mo10 Mo 0.63022 0.75762 0.61728 1.00000
  Mo11 Mo 0.36838 0.24358 0.38151 1.00000
  Mo12 Mo 0.86814 0.24169 0.87937 1.00000
  O1 O 0.08945 0.68232 0.94883 1.00000
  O2 O 0.57924 0.68915 0.44262 1.00000
  O3 O 0.41208 0.31764 0.55463 1.00000
  O4 O 0.91374 0.31654 0.05237 1.00000
  O5 O 0.23963 0.53682 0.53401 1.00000
  O6 O 0.74148 0.53994 0.03514 1.00000
  O7 O 0.26015 0.46829 0.96968 1.00000
  O8 O 0.75427 0.46801 0.46687 1.00000
  O9 O 0.32132 0.76861 0.19608 1.00000
  O10 O 0.81480 0.76433 0.68187 1.00000
  O11 O 0.18297 0.23300 0.31560 1.00000
  O12 O 0.68311 0.23439 0.81478 1.00000
  O13 O 0.32500 0.91605 0.03942 1.00000
  O14 O 0.82627 0.91951 0.53670 1.00000
  O15 O 0.17016 0.07984 0.46328 1.00000
  O16 O 0.67311 0.08037 0.96306 1.00000
  O17 O 0.93254 0.25065 0.45533 1.00000
  O18 O 0.43262 0.24371 0.95216 1.00000
  O19 O 0.56349 0.75457 0.03916 1.00000
  O20 O 0.06300 0.75225 0.53901 1.00000
  O21 O 0.08545 0.85398 0.81717 1.00000
  O22 O 0.58691 0.85354 0.31383 1.00000
  O23 O 0.41376 0.14132 0.67958 1.00000
  O24 O 0.91565 0.14109 0.18004 1.00000
  O25 O 0.37209 0.92657 0.81514 1.00000
  O26 O 0.87259 0.92806 0.31196 1.00000
  O27 O 0.12917 0.07001 0.68868 1.00000
  O28 O 0.62986 0.07207 0.18865 1.00000
  O29 O 0.96180 0.51489 0.69414 1.00000
  O30 O 0.46951 0.50610 0.18833 1.00000
  O31 O 0.53757 0.48607 0.80472 1.00000
  O32 O 0.03598 0.48288 0.30437 1.00000
  O33 O 0.96614 0.35282 0.83499 1.00000
  O34 O 0.46534 0.35709 0.33899 1.00000
  O35 O 0.53224 0.64446 0.65949 1.00000
  O36 O 0.03461 0.64376 0.16423 1.00000
  O37 O 0.71254 0.28655 0.59081 1.00000
  O38 O 0.21608 0.28505 0.09336 1.00000
  O39 O 0.78626 0.71548 0.90669 1.00000
  O40 O 0.28536 0.71110 0.40462 1.00000
  O41 O 0.58386 0.92867 0.68476 1.00000
  O42 O 0.08543 0.92463 0.18366 1.00000
  O43 O 0.91513 0.06992 0.81659 1.00000
  O44 O 0.41867 0.07335 0.31934 1.00000
  O45 O 0.28811 0.64821 0.80670 1.00000
  O46 O 0.79068 0.64936 0.30845 1.00000
  O47 O 0.21082 0.34897 0.69403 1.00000
  O48 O 0.71553 0.35011 0.19440 1.00000

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