Sr13Zr14O42

Alexandria ALEX

Alex-ID: agm007849039 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr13Zr14O42

Alex-ID

agm007849039

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,010.66

Å³

晶胞参数 a

9.3175

晶胞参数 b

10.2326

晶胞参数 c

11.7800

α 角

107.41

β 角

108.66

γ 角

89.48

组成

元素组成（原子分数）

组成信息

化学式

Sr13Zr14O42

13.00 · 18.8%

14.00 · 20.3%

42.00 · 60.9%

能量与稳定性

凸包上方能量

0.0422

eV/atom

形成能

-3.5846

eV/atom

校正后总能量

-597.2180

原始总能量

-567.7219

电子结构

间接带隙

0.0000

直接带隙

0.0059

费米能级态密度

50.5750

总磁矩

0.0188

μB

其他信息

原型 ID

A13B14C42_0_spg2

分解产物

SrO10 Sr2Zr7O16 SrZrO3

计算时间

2024-12-09 11:07:08.866279

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: agm007849039).

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 agm007849039
data_agm007849039
_cell_length_a     9.31745
_cell_length_b     10.23258
_cell_length_c     11.77996
_cell_angle_alpha  107.41300
_cell_angle_beta   108.65663
_cell_angle_gamma  89.48352
_cell_volume       1010.65596
_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
  Sr1 Sr 0.86448 0.70938 0.14061 1.00000
  Sr2 Sr 0.45300 0.85688 0.08362 1.00000
  Sr3 Sr 0.41709 0.86032 0.56451 1.00000
  Sr4 Sr 0.85314 0.71228 0.64032 1.00000
  Sr5 Sr 0.70644 0.41555 0.27382 1.00000
  Sr6 Sr 0.27745 0.57270 0.20756 1.00000
  Sr7 Sr 0.72255 0.42730 0.79244 1.00000
  Sr8 Sr 0.29356 0.58445 0.72618 1.00000
  Sr9 Sr 0.14686 0.28772 0.35968 1.00000
  Sr10 Sr 0.58291 0.13968 0.43549 1.00000
  Sr11 Sr 0.00000 0.00000 0.50000 1.00000
  Sr12 Sr 0.13552 0.29062 0.85939 1.00000
  Sr13 Sr 0.54700 0.14312 0.91638 1.00000
  Zr1 Zr 0.21500 0.93157 0.28020 1.00000
  Zr2 Zr 0.64477 0.78277 0.35908 1.00000
  Zr3 Zr 0.93097 0.35011 0.07292 1.00000
  Zr4 Zr 0.07341 0.64510 0.42894 1.00000
  Zr5 Zr 0.92659 0.35490 0.57106 1.00000
  Zr6 Zr 0.78968 0.07062 0.21219 1.00000
  Zr7 Zr 0.35699 0.21156 0.14209 1.00000
  Zr8 Zr 0.21032 0.92938 0.78781 1.00000
  Zr9 Zr 0.50000 0.50000 0.50000 1.00000
  Zr10 Zr 0.64301 0.78844 0.85791 1.00000
  Zr11 Zr 0.35523 0.21723 0.64092 1.00000
  Zr12 Zr 0.06903 0.64989 0.92708 1.00000
  Zr13 Zr 0.50000 0.50000 0.00000 1.00000
  Zr14 Zr 0.78500 0.06843 0.71980 1.00000
  O1 O 0.72354 0.89272 0.05481 1.00000
  O2 O 0.70892 0.95145 0.30671 1.00000
  O3 O 0.87513 0.74760 0.42887 1.00000
  O4 O 0.41432 0.82143 0.30145 1.00000
  O5 O 0.69816 0.39492 0.01268 1.00000
  O6 O 0.67027 0.92216 0.53987 1.00000
  O7 O 0.96305 0.52196 0.24034 1.00000
  O8 O 0.61637 0.65673 0.17222 1.00000
  O9 O 0.11000 0.77584 0.11123 1.00000
  O10 O 0.14703 0.80212 0.37210 1.00000
  O11 O 0.43439 0.38759 0.10283 1.00000
  O12 O 0.68883 0.95318 0.80075 1.00000
  O13 O 0.00000 0.50000 0.50000 1.00000
  O14 O 0.58669 0.61358 0.40814 1.00000
  O15 O 0.87309 0.22784 0.16493 1.00000
  O16 O 0.72487 0.45057 0.57851 1.00000
  O17 O 0.57050 0.13594 0.13903 1.00000
  O18 O 0.83978 0.68649 0.85757 1.00000
  O19 O 0.18783 0.76681 0.61560 1.00000
  O20 O 0.01518 0.02662 0.28650 1.00000
  O21 O 0.81217 0.23319 0.38440 1.00000
  O22 O 0.16022 0.31351 0.14243 1.00000
  O23 O 0.27513 0.54943 0.42149 1.00000
  O24 O 0.45855 0.32296 0.33900 1.00000
  O25 O 0.03695 0.47804 0.75966 1.00000
  O26 O 0.42950 0.86406 0.86097 1.00000
  O27 O 0.54145 0.67704 0.66100 1.00000
  O28 O 0.31117 0.04682 0.19925 1.00000
  O29 O 0.85297 0.19788 0.62790 1.00000
  O30 O 0.12691 0.77216 0.83507 1.00000
  O31 O 0.00000 0.50000 0.00000 1.00000
  O32 O 0.41331 0.38642 0.59186 1.00000
  O33 O 0.56561 0.61241 0.89717 1.00000
  O34 O 0.30184 0.60508 0.98732 1.00000
  O35 O 0.12487 0.25240 0.57113 1.00000
  O36 O 0.98482 0.97338 0.71350 1.00000
  O37 O 0.58568 0.17857 0.69855 1.00000
  O38 O 0.38363 0.34327 0.82778 1.00000
  O39 O 0.89000 0.22416 0.88877 1.00000
  O40 O 0.32973 0.07784 0.46013 1.00000
  O41 O 0.29108 0.04855 0.69329 1.00000
  O42 O 0.27646 0.10728 0.94519 1.00000

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