Sb26O53

Alexandria ALEX

Alex-ID: agm005285609 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sb26O53

Alex-ID

agm005285609

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,118.04

Å³

晶胞参数 a

4.9431

晶胞参数 b

5.6100

晶胞参数 c

40.4896

α 角

94.76

β 角

92.29

γ 角

90.07

组成

元素组成（原子分数）

组成信息

化学式

Sb26O53

26.00 · 32.9%

53.00 · 67.1%

能量与稳定性

凸包上方能量

0.0675

eV/atom

形成能

-1.7651

eV/atom

校正后总能量

-509.4067

原始总能量

-472.1853

电子结构

间接带隙

1.2122

直接带隙

1.2248

费米能级态密度

-0.0092

总磁矩

0.0000

μB

其他信息

原型 ID

A26B53_0_spg1

分解产物

Sb2O5 SbO2

计算时间

2024-10-08 03:47:54

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: agm005285609).

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 agm005285609
data_agm005285609
_cell_length_a     4.94314
_cell_length_b     5.61002
_cell_length_c     40.48957
_cell_angle_alpha  94.76185
_cell_angle_beta   92.28814
_cell_angle_gamma  90.07120
_cell_volume       1118.03969
_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
  Sb1 Sb 0.17746 0.03870 0.86744 1.00000
  Sb2 Sb 0.12180 0.44847 0.93767 1.00000
  Sb3 Sb 0.62086 0.69575 0.72000 1.00000
  Sb4 Sb 0.60661 0.11997 0.79379 1.00000
  Sb5 Sb 0.59419 0.55079 0.86595 1.00000
  Sb6 Sb 0.66737 0.95173 0.94437 1.00000
  Sb7 Sb 0.07135 0.40164 0.57218 1.00000
  Sb8 Sb 0.05701 0.80186 0.64612 1.00000
  Sb9 Sb 0.04048 0.19636 0.72024 1.00000
  Sb10 Sb 0.10398 0.61959 0.79334 1.00000
  Sb11 Sb 0.52241 0.09230 0.42326 1.00000
  Sb12 Sb 0.50607 0.49812 0.49802 1.00000
  Sb13 Sb 0.49141 0.90102 0.57162 1.00000
  Sb14 Sb 0.55651 0.30132 0.64610 1.00000
  Sb15 Sb 0.96676 0.77767 0.27952 1.00000
  Sb16 Sb 0.96381 0.18728 0.35065 1.00000
  Sb17 Sb 0.94390 0.59655 0.42479 1.00000
  Sb18 Sb 0.00477 0.99940 0.49813 1.00000
  Sb19 Sb 0.39329 0.86748 0.20211 1.00000
  Sb20 Sb 0.38527 0.26689 0.27370 1.00000
  Sb21 Sb 0.46224 0.68319 0.35029 1.00000
  Sb22 Sb 0.69922 0.68084 0.08069 1.00000
  Sb23 Sb 0.83280 0.02376 0.14072 1.00000
  Sb24 Sb 0.88523 0.39299 0.20308 1.00000
  Sb25 Sb 0.20920 0.61452 0.01150 1.00000
  Sb26 Sb 0.25699 0.15759 0.05735 1.00000
  O1 O 0.45956 0.87539 0.89678 1.00000
  O2 O 0.40947 0.62653 0.96457 1.00000
  O3 O 0.33837 0.37821 0.89726 1.00000
  O4 O 0.93173 0.54998 0.74730 1.00000
  O5 O 0.89668 0.35339 0.81122 1.00000
  O6 O 0.74924 0.04964 0.74767 1.00000
  O7 O 0.87749 0.68245 0.92133 1.00000
  O8 O 0.82359 0.84947 0.81128 1.00000
  O9 O 0.96630 0.40929 0.98019 1.00000
  O10 O 0.95380 0.14561 0.92064 1.00000
  O11 O 0.37496 0.24845 0.60019 1.00000
  O12 O 0.01880 0.91106 0.99467 1.00000
  O13 O 0.29181 0.07711 0.66440 1.00000
  O14 O 0.20763 0.74805 0.60016 1.00000
  O15 O 0.38498 0.38754 0.77635 1.00000
  O16 O 0.33442 0.57750 0.66434 1.00000
  O17 O 0.47141 0.19083 0.84050 1.00000
  O18 O 0.31302 0.88903 0.77658 1.00000
  O19 O 0.82321 0.94009 0.45229 1.00000
  O20 O 0.27563 0.68674 0.84013 1.00000
  O21 O 0.75307 0.76464 0.51649 1.00000
  O22 O 0.65922 0.44124 0.45234 1.00000
  O23 O 0.78109 0.02713 0.62839 1.00000
  O24 O 0.76814 0.26374 0.51654 1.00000
  O25 O 0.90257 0.85532 0.69218 1.00000
  O26 O 0.82168 0.52665 0.62841 1.00000
  O27 O 0.27973 0.62501 0.30466 1.00000
  O28 O 0.74013 0.35522 0.69223 1.00000
  O29 O 0.23222 0.43591 0.36904 1.00000
  O30 O 0.11005 0.11947 0.30473 1.00000
  O31 O 0.24109 0.73314 0.48023 1.00000
  O32 O 0.21238 0.93915 0.36888 1.00000
  O33 O 0.35505 0.55659 0.54424 1.00000
  O34 O 0.25557 0.23433 0.48014 1.00000
  O35 O 0.73381 0.34887 0.15617 1.00000
  O36 O 0.18764 0.05619 0.54423 1.00000
  O37 O 0.59699 0.17141 0.21928 1.00000
  O38 O 0.54810 0.84222 0.15809 1.00000
  O39 O 0.72246 0.43685 0.33261 1.00000
  O40 O 0.67813 0.66821 0.22242 1.00000
  O41 O 0.81088 0.24773 0.39653 1.00000
  O42 O 0.70055 0.93151 0.33259 1.00000
  O43 O 0.93818 0.05251 0.02454 1.00000
  O44 O 0.64209 0.74915 0.39654 1.00000
  O45 O 0.99284 0.57634 0.05064 1.00000
  O46 O 0.08473 0.08143 0.18382 1.00000
  O47 O 0.23935 0.93255 0.24827 1.00000
  O48 O 0.17145 0.58959 0.18698 1.00000
  O49 O 0.06709 0.41951 0.24926 1.00000
  O50 O 0.45162 0.85048 0.03836 1.00000
  O51 O 0.02508 0.76941 0.11670 1.00000
  O52 O 0.43890 0.35087 0.02480 1.00000
  O53 O 0.66428 0.04914 0.09491 1.00000

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