Sr10Ca4Cu10Bi11O40

Alexandria ALEX

Alex-ID: agm005288035 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Sr10Ca4Cu10Bi11O40

Alex-ID

agm005288035

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

1,139.59

Å³

晶胞参数 a

8.5428

晶胞参数 b

16.7422

晶胞参数 c

8.5433

α 角

75.22

β 角

90.01

γ 角

104.78

组成

元素组成（原子分数）

组成信息

化学式

Sr10Ca4Cu10Bi11O40

10.00 · 13.3%

4.00 · 5.3%

10.00 · 13.3%

11.00 · 14.7%

40.00 · 53.3%

能量与稳定性

凸包上方能量

0.0761

eV/atom

形成能

-1.9887

eV/atom

校正后总能量

-456.6744

原始总能量

-428.5828

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

17.9204

总磁矩

0.0000

μB

其他信息

原型 ID

A4B10C10D11E40_0_spg87

分解产物

Sr2Bi2O5 Sr(BiO2)2 CaCu3O4 CaO Cu

计算时间

2024-10-08 00:53:57

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: agm005288035).

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 agm005288035
data_agm005288035
_cell_length_a     8.54280
_cell_length_b     16.74220
_cell_length_c     8.54330
_cell_angle_alpha  75.21612
_cell_angle_beta   90.00693
_cell_angle_gamma  104.78299
_cell_volume       1139.58656
_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 0.41040 0.22081 0.78960 1.00000
  Sr2 Sr 0.61290 0.22126 0.38921 1.00000
  Sr3 Sr 0.81082 0.22122 0.99159 1.00000
  Sr4 Sr 0.01040 0.22122 0.58718 1.00000
  Sr5 Sr 0.20836 0.22126 0.18953 1.00000
  Sr6 Sr 0.39164 0.77874 0.61047 1.00000
  Sr7 Sr 0.58960 0.77878 0.21282 1.00000
  Sr8 Sr 0.78918 0.77878 0.80841 1.00000
  Sr9 Sr 0.98710 0.77874 0.41079 1.00000
  Sr10 Sr 0.18960 0.77919 0.01040 1.00000
  Ca1 Ca 0.50147 1.00000 0.49736 1.00000
  Ca2 Ca 0.70260 1.00000 0.10147 1.00000
  Ca3 Ca 0.89740 0.00000 0.69853 1.00000
  Ca4 Ca 0.09853 0.00000 0.30264 1.00000
  Cu1 Cu 0.04925 0.10284 0.94893 1.00000
  Cu2 Cu 0.25115 0.10290 0.54635 1.00000
  Cu3 Cu 0.45175 0.10290 0.15075 1.00000
  Cu4 Cu 0.65359 0.10284 0.74823 1.00000
  Cu5 Cu 0.85132 0.10264 0.34868 1.00000
  Cu6 Cu 0.74868 0.89736 0.45132 1.00000
  Cu7 Cu 0.94641 0.89716 0.05178 1.00000
  Cu8 Cu 0.14825 0.89710 0.64925 1.00000
  Cu9 Cu 0.34885 0.89710 0.25365 1.00000
  Cu10 Cu 0.55075 0.89716 0.85107 1.00000
  Bi1 Bi 0.21642 0.40285 0.79995 1.00000
  Bi2 Bi 0.40011 0.40285 0.41410 1.00000
  Bi3 Bi 0.60274 0.40285 0.98306 1.00000
  Bi4 Bi 0.78643 0.40285 0.59720 1.00000
  Bi5 Bi 0.99933 0.39865 0.20067 1.00000
  Bi6 Bi 0.60067 0.60135 0.59933 1.00000
  Bi7 Bi 0.81357 0.59715 0.20280 1.00000
  Bi8 Bi 0.99726 0.59715 0.81694 1.00000
  Bi9 Bi 0.19989 0.59715 0.38590 1.00000
  Bi10 Bi 0.38358 0.59715 0.00005 1.00000
  Bi11 Bi 0.30000 0.00000 0.90000 1.00000
  O1 O 0.13286 0.26990 0.85049 1.00000
  O2 O 0.34973 0.26992 0.46322 1.00000
  O3 O 0.52019 0.26992 0.06686 1.00000
  O4 O 0.73704 0.26990 0.67961 1.00000
  O5 O 0.93237 0.26474 0.26763 1.00000
  O6 O 0.66763 0.73526 0.53237 1.00000
  O7 O 0.86296 0.73010 0.12039 1.00000
  O8 O 0.07981 0.73008 0.73314 1.00000
  O9 O 0.25027 0.73008 0.33678 1.00000
  O10 O 0.46714 0.73010 0.94951 1.00000
  O11 O 0.49906 0.39811 0.70094 1.00000
  O12 O 0.75303 0.39675 0.35033 1.00000
  O13 O 0.84964 0.39667 0.95617 1.00000
  O14 O 0.14703 0.39667 0.44716 1.00000
  O15 O 0.24372 0.39675 0.05292 1.00000
  O16 O 0.35628 0.60325 0.74708 1.00000
  O17 O 0.45297 0.60333 0.35284 1.00000
  O18 O 0.75036 0.60333 0.84383 1.00000
  O19 O 0.84697 0.60325 0.44967 1.00000
  O20 O 0.10094 0.60189 0.09906 1.00000
  O21 O 0.25137 0.10272 0.04798 1.00000
  O22 O 0.45135 0.10272 0.64929 1.00000
  O23 O 0.65210 0.10313 0.24760 1.00000
  O24 O 0.85125 0.10250 0.84875 1.00000
  O25 O 0.05103 0.10313 0.44928 1.00000
  O26 O 0.64761 0.89689 0.65099 1.00000
  O27 O 0.84929 0.89689 0.25212 1.00000
  O28 O 0.04930 0.89726 0.85138 1.00000
  O29 O 0.24872 0.89744 0.45128 1.00000
  O30 O 0.44796 0.89726 0.05136 1.00000
  O31 O 0.54897 0.89687 0.35072 1.00000
  O32 O 0.74875 0.89750 0.95125 1.00000
  O33 O 0.94790 0.89687 0.55240 1.00000
  O34 O 0.14865 0.89728 0.15071 1.00000
  O35 O 0.34863 0.89728 0.75202 1.00000
  O36 O 0.15204 0.10274 0.74864 1.00000
  O37 O 0.35128 0.10256 0.34872 1.00000
  O38 O 0.55070 0.10274 0.94862 1.00000
  O39 O 0.75071 0.10311 0.54788 1.00000
  O40 O 0.95239 0.10311 0.14901 1.00000

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