Ca21(Zn2As9)2

Alexandria ALEX

Alex-ID: agm005270176 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ca21(Zn2As9)2

Alex-ID

agm005270176

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

2,089.38

Å³

晶胞参数 a

11.3573

晶胞参数 b

11.3573

晶胞参数 c

16.2274

α 角

88.46

β 角

88.46

γ 角

87.30

组成

元素组成（原子分数）

组成信息

化学式

Ca21(Zn2As9)2

42.00 · 48.8%

8.00 · 9.3%

36.00 · 41.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0902

eV/atom

校正后总能量

-355.4540

原始总能量

-355.4540

电子结构

间接带隙

1.0380

直接带隙

1.0380

费米能级态密度

-0.0146

总磁矩

0.0000

μB

其他信息

原型 ID

A4B18C21_2_spg12

分解产物

Ca21(Zn2As9)2

计算时间

2023-04-28 06:38:42.039863

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: agm005270176).

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 agm005270176
data_agm005270176
_cell_length_a     11.35734
_cell_length_b     11.35734
_cell_length_c     16.22739
_cell_angle_alpha  88.45750
_cell_angle_beta   88.45750
_cell_angle_gamma  87.29585
_cell_volume       2089.37963
_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
  Ca1 Ca 0.07153 0.76378 0.35002 1.00000
  Ca2 Ca 0.76378 0.07153 0.35002 1.00000
  Ca3 Ca 0.92847 0.23622 0.64998 1.00000
  Ca4 Ca 0.23622 0.92847 0.64998 1.00000
  Ca5 Ca 0.07791 0.75118 0.14453 1.00000
  Ca6 Ca 0.75118 0.07791 0.14453 1.00000
  Ca7 Ca 0.92209 0.24882 0.85547 1.00000
  Ca8 Ca 0.24882 0.92209 0.85547 1.00000
  Ca9 Ca 0.01008 0.77069 0.57707 1.00000
  Ca10 Ca 0.77069 0.01008 0.57707 1.00000
  Ca11 Ca 0.98992 0.22931 0.42293 1.00000
  Ca12 Ca 0.22931 0.98992 0.42293 1.00000
  Ca13 Ca 0.25567 0.50797 0.05541 1.00000
  Ca14 Ca 0.50797 0.25567 0.05541 1.00000
  Ca15 Ca 0.74433 0.49203 0.94459 1.00000
  Ca16 Ca 0.49203 0.74433 0.94459 1.00000
  Ca17 Ca 0.18024 0.50316 0.43654 1.00000
  Ca18 Ca 0.50316 0.18024 0.43654 1.00000
  Ca19 Ca 0.81976 0.49684 0.56346 1.00000
  Ca20 Ca 0.49684 0.81976 0.56346 1.00000
  Ca21 Ca 0.06753 0.42532 0.24320 1.00000
  Ca22 Ca 0.42532 0.06753 0.24320 1.00000
  Ca23 Ca 0.93247 0.57468 0.75680 1.00000
  Ca24 Ca 0.57468 0.93247 0.75680 1.00000
  Ca25 Ca 0.00260 0.26422 0.05996 1.00000
  Ca26 Ca 0.26422 0.00260 0.05996 1.00000
  Ca27 Ca 0.99740 0.73578 0.94004 1.00000
  Ca28 Ca 0.73578 0.99740 0.94004 1.00000
  Ca29 Ca 0.73650 0.40403 0.15805 1.00000
  Ca30 Ca 0.40403 0.73650 0.15805 1.00000
  Ca31 Ca 0.26350 0.59597 0.84195 1.00000
  Ca32 Ca 0.59597 0.26350 0.84195 1.00000
  Ca33 Ca 0.67913 0.42841 0.38186 1.00000
  Ca34 Ca 0.42841 0.67913 0.38186 1.00000
  Ca35 Ca 0.32087 0.57159 0.61814 1.00000
  Ca36 Ca 0.57159 0.32087 0.61814 1.00000
  Ca37 Ca 0.74880 0.74880 0.41847 1.00000
  Ca38 Ca 0.25120 0.25120 0.58153 1.00000
  Ca39 Ca 0.73748 0.73748 0.09415 1.00000
  Ca40 Ca 0.26252 0.26252 0.90585 1.00000
  Ca41 Ca 0.40230 0.40230 0.25667 1.00000
  Ca42 Ca 0.59770 0.59770 0.74333 1.00000
  Zn1 Zn 0.85158 0.61892 0.25087 1.00000
  Zn2 Zn 0.61892 0.85158 0.25087 1.00000
  Zn3 Zn 0.14842 0.38108 0.74913 1.00000
  Zn4 Zn 0.38108 0.14842 0.74913 1.00000
  Zn5 Zn 0.99907 0.99907 0.79559 1.00000
  Zn6 Zn 0.00093 0.00093 0.20441 1.00000
  Zn7 Zn 0.84092 0.84092 0.75590 1.00000
  Zn8 Zn 0.15908 0.15908 0.24410 1.00000
  As1 As 0.95472 0.95472 0.43920 1.00000
  As2 As 0.04528 0.04528 0.56080 1.00000
  As3 As 0.94490 0.94490 0.05633 1.00000
  As4 As 0.05510 0.05510 0.94367 1.00000
  As5 As 0.56998 0.56998 0.53262 1.00000
  As6 As 0.43002 0.43002 0.46738 1.00000
  As7 As 0.53377 0.53377 0.07071 1.00000
  As8 As 0.46623 0.46623 0.92929 1.00000
  As9 As 0.23833 0.60176 0.25694 1.00000
  As10 As 0.60176 0.23833 0.25694 1.00000
  As11 As 0.76167 0.39824 0.74306 1.00000
  As12 As 0.39824 0.76167 0.74306 1.00000
  As13 As 0.93691 0.54731 0.10178 1.00000
  As14 As 0.54731 0.93691 0.10178 1.00000
  As15 As 0.06309 0.45269 0.89822 1.00000
  As16 As 0.45269 0.06309 0.89822 1.00000
  As17 As 0.92647 0.53865 0.38959 1.00000
  As18 As 0.53865 0.92647 0.38959 1.00000
  As19 As 0.07353 0.46135 0.61041 1.00000
  As20 As 0.46135 0.07353 0.61041 1.00000
  As21 As 0.93200 0.21093 0.23995 1.00000
  As22 As 0.21093 0.93200 0.23995 1.00000
  As23 As 0.06800 0.78907 0.76005 1.00000
  As24 As 0.78907 0.06800 0.76005 1.00000
  As25 As 0.84966 0.84966 0.25178 1.00000
  As26 As 0.15034 0.15034 0.74822 1.00000
  As27 As 0.75323 0.75323 0.62497 1.00000
  As28 As 0.24677 0.24677 0.37503 1.00000
  As29 As 0.62075 0.62075 0.25799 1.00000
  As30 As 0.37925 0.37925 0.74201 1.00000
  As31 As 0.25967 0.25967 0.11612 1.00000
  As32 As 0.74033 0.74033 0.88388 1.00000
  As33 As 0.24536 0.75464 0.50000 1.00000
  As34 As 0.75464 0.24536 0.50000 1.00000
  As35 As 0.24586 0.75414 0.00000 1.00000
  As36 As 0.75414 0.24586 0.00000 1.00000

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