Sr10Sb16H6Se7O30

Alexandria ALEX

Alex-ID: agm005239493 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Sr10Sb16H6Se7O30

Alex-ID

agm005239493

元素数

位点数

138

空间群

P2_1/c (#14)

晶系

monoclinic

体积

2,752.08

Å³

晶胞参数 a

11.5803

晶胞参数 b

18.8423

晶胞参数 c

14.6593

α 角

90.00

β 角

120.64

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr10Sb16H6Se7O30

20.00 · 14.5%

32.00 · 23.2%

12.00 · 8.7%

14.00 · 10.1%

60.00 · 43.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.9754

eV/atom

校正后总能量

-823.5506

原始总能量

-781.4132

电子结构

间接带隙

1.9875

直接带隙

1.9937

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A6B7C10D16E30_0_spg14

分解产物

Sr10Sb16H6Se7O30

计算时间

2024-10-06 02:52:35

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: agm005239493).

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 agm005239493
data_agm005239493
_cell_length_a     11.58030
_cell_length_b     18.84232
_cell_length_c     14.65925
_cell_angle_alpha  90.00000
_cell_angle_beta   120.63969
_cell_angle_gamma  90.00000
_cell_volume       2752.07976
_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 0.18832 0.26622 0.34075 1.00000
  Sr2 Sr 0.18832 0.23378 0.84075 1.00000
  Sr3 Sr 0.81168 0.73378 0.65925 1.00000
  Sr4 Sr 0.81168 0.76622 0.15925 1.00000
  Sr5 Sr 0.55065 0.15923 0.45277 1.00000
  Sr6 Sr 0.55065 0.34077 0.95277 1.00000
  Sr7 Sr 0.44935 0.84077 0.54723 1.00000
  Sr8 Sr 0.44935 0.65923 0.04723 1.00000
  Sr9 Sr 0.74462 0.27653 0.72130 1.00000
  Sr10 Sr 0.74462 0.22347 0.22130 1.00000
  Sr11 Sr 0.25538 0.72347 0.27870 1.00000
  Sr12 Sr 0.25538 0.77653 0.77870 1.00000
  Sr13 Sr 0.35345 0.25783 0.16972 1.00000
  Sr14 Sr 0.35345 0.24217 0.66972 1.00000
  Sr15 Sr 0.64655 0.74217 0.83028 1.00000
  Sr16 Sr 0.64655 0.75783 0.33028 1.00000
  Sr17 Sr 0.90899 0.27583 0.55077 1.00000
  Sr18 Sr 0.90899 0.22417 0.05077 1.00000
  Sr19 Sr 0.09101 0.72417 0.44923 1.00000
  Sr20 Sr 0.09101 0.77583 0.94923 1.00000
  Sb1 Sb 0.25474 0.40999 0.98043 1.00000
  Sb2 Sb 0.25474 0.09001 0.48043 1.00000
  Sb3 Sb 0.74526 0.59001 0.01957 1.00000
  Sb4 Sb 0.74526 0.90999 0.51957 1.00000
  Sb5 Sb 0.21245 0.39912 0.71858 1.00000
  Sb6 Sb 0.21245 0.10088 0.21858 1.00000
  Sb7 Sb 0.78755 0.60088 0.28142 1.00000
  Sb8 Sb 0.78755 0.89912 0.78142 1.00000
  Sb9 Sb 0.49967 0.40960 0.67692 1.00000
  Sb10 Sb 0.49967 0.09040 0.17692 1.00000
  Sb11 Sb 0.50033 0.59040 0.32308 1.00000
  Sb12 Sb 0.50033 0.90960 0.82308 1.00000
  Sb13 Sb 0.86226 0.40322 0.92957 1.00000
  Sb14 Sb 0.86226 0.09678 0.42957 1.00000
  Sb15 Sb 0.13774 0.59678 0.07043 1.00000
  Sb16 Sb 0.13774 0.90322 0.57043 1.00000
  Sb17 Sb 0.10850 0.61306 0.81007 1.00000
  Sb18 Sb 0.10850 0.88694 0.31007 1.00000
  Sb19 Sb 0.89150 0.38694 0.18993 1.00000
  Sb20 Sb 0.89150 0.11306 0.68993 1.00000
  Sb21 Sb 0.58817 0.41129 0.21101 1.00000
  Sb22 Sb 0.58817 0.08871 0.71101 1.00000
  Sb23 Sb 0.41183 0.58871 0.78899 1.00000
  Sb24 Sb 0.41183 0.91129 0.28899 1.00000
  Sb25 Sb 0.54695 0.34546 0.42505 1.00000
  Sb26 Sb 0.54695 0.15454 0.92505 1.00000
  Sb27 Sb 0.45305 0.65454 0.57495 1.00000
  Sb28 Sb 0.45305 0.84546 0.07495 1.00000
  Sb29 Sb 0.76119 0.51000 0.65180 1.00000
  Sb30 Sb 0.76119 0.99000 0.15180 1.00000
  Sb31 Sb 0.23881 0.49000 0.34820 1.00000
  Sb32 Sb 0.23881 0.01000 0.84820 1.00000
  H1 H 0.07509 0.31110 0.95995 1.00000
  H2 H 0.07509 0.18890 0.45995 1.00000
  H3 H 0.92491 0.68890 0.04005 1.00000
  H4 H 0.92491 0.81110 0.54005 1.00000
  H5 H 0.12794 0.55172 0.51249 1.00000
  H6 H 0.12794 0.94828 0.01249 1.00000
  H7 H 0.87206 0.44828 0.48751 1.00000
  H8 H 0.87206 0.05172 0.98751 1.00000
  H9 H 0.03411 0.58523 0.54882 1.00000
  H10 H 0.03411 0.91477 0.04882 1.00000
  H11 H 0.96589 0.41477 0.45118 1.00000
  H12 H 0.96589 0.08523 0.95118 1.00000
  Se1 Se 0.82391 0.58321 0.53260 1.00000
  Se2 Se 0.82391 0.91679 0.03260 1.00000
  Se3 Se 0.17609 0.41679 0.46740 1.00000
  Se4 Se 0.17609 0.08321 0.96740 1.00000
  Se5 Se 0.94223 0.41241 0.73690 1.00000
  Se6 Se 0.94223 0.08759 0.23690 1.00000
  Se7 Se 0.05777 0.58759 0.26310 1.00000
  Se8 Se 0.05777 0.91241 0.76310 1.00000
  Se9 Se 0.84120 0.59512 0.81242 1.00000
  Se10 Se 0.84120 0.90488 0.31242 1.00000
  Se11 Se 0.15880 0.40488 0.18758 1.00000
  Se12 Se 0.15880 0.09512 0.68758 1.00000
  Se13 Se 0.50000 0.50000 0.00000 1.00000
  Se14 Se 0.50000 0.00000 0.50000 1.00000
  O1 O 0.42273 0.36228 0.09507 1.00000
  O2 O 0.42273 0.13772 0.59507 1.00000
  O3 O 0.57727 0.63772 0.90493 1.00000
  O4 O 0.57727 0.86228 0.40493 1.00000
  O5 O 0.28252 0.36428 0.86994 1.00000
  O6 O 0.28252 0.13572 0.36994 1.00000
  O7 O 0.71748 0.63572 0.13006 1.00000
  O8 O 0.71748 0.86428 0.63006 1.00000
  O9 O 0.40212 0.37343 0.74998 1.00000
  O10 O 0.40212 0.12657 0.24998 1.00000
  O11 O 0.59788 0.62657 0.25002 1.00000
  O12 O 0.59788 0.87343 0.75002 1.00000
  O13 O 0.67298 0.38048 0.81253 1.00000
  O14 O 0.67298 0.11952 0.31253 1.00000
  O15 O 0.32702 0.61952 0.18747 1.00000
  O16 O 0.32702 0.88048 0.68747 1.00000
  O17 O 0.80019 0.37180 0.03180 1.00000
  O18 O 0.80019 0.12820 0.53180 1.00000
  O19 O 0.19981 0.62820 0.96820 1.00000
  O20 O 0.19981 0.87180 0.46820 1.00000
  O21 O 0.29814 0.64489 0.82834 1.00000
  O22 O 0.29814 0.85511 0.32834 1.00000
  O23 O 0.70186 0.35511 0.17166 1.00000
  O24 O 0.70186 0.14489 0.67166 1.00000
  O25 O 0.05592 0.71273 0.77911 1.00000
  O26 O 0.05592 0.78727 0.27911 1.00000
  O27 O 0.94408 0.28727 0.22089 1.00000
  O28 O 0.94408 0.21273 0.72089 1.00000
  O29 O 0.91695 0.30564 0.92185 1.00000
  O30 O 0.91695 0.19436 0.42185 1.00000
  O31 O 0.08305 0.69436 0.07815 1.00000
  O32 O 0.08305 0.80564 0.57815 1.00000
  O33 O 0.49767 0.31706 0.61888 1.00000
  O34 O 0.49767 0.18294 0.11888 1.00000
  O35 O 0.50233 0.68294 0.38112 1.00000
  O36 O 0.50233 0.81706 0.88112 1.00000
  O37 O 0.15075 0.30274 0.66908 1.00000
  O38 O 0.15075 0.19726 0.16908 1.00000
  O39 O 0.84925 0.69726 0.33092 1.00000
  O40 O 0.84925 0.80274 0.83092 1.00000
  O41 O 0.58898 0.33010 0.30428 1.00000
  O42 O 0.58898 0.16990 0.80428 1.00000
  O43 O 0.41102 0.66990 0.69572 1.00000
  O44 O 0.41102 0.83010 0.19572 1.00000
  O45 O 0.41157 0.27107 0.36112 1.00000
  O46 O 0.41157 0.22893 0.86112 1.00000
  O47 O 0.58843 0.72893 0.63888 1.00000
  O48 O 0.58843 0.77107 0.13888 1.00000
  O49 O 0.68403 0.28032 0.52494 1.00000
  O50 O 0.68403 0.21968 0.02494 1.00000
  O51 O 0.31597 0.71968 0.47506 1.00000
  O52 O 0.31597 0.78032 0.97506 1.00000
  O53 O 0.17535 0.31050 0.98381 1.00000
  O54 O 0.17535 0.18950 0.48381 1.00000
  O55 O 0.82465 0.68950 0.01619 1.00000
  O56 O 0.82465 0.81050 0.51619 1.00000
  O57 O 0.11213 0.59602 0.54010 1.00000
  O58 O 0.11213 0.90398 0.04010 1.00000
  O59 O 0.88787 0.40398 0.45990 1.00000
  O60 O 0.88787 0.09602 0.95990 1.00000

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