Sb(WBr3)5

Alexandria ALEX

Alex-ID: agm005253399 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sb(WBr3)5

Alex-ID

agm005253399

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

2,952.09

Å³

晶胞参数 a

10.1060

晶胞参数 b

15.3162

晶胞参数 c

19.2821

α 角

88.41

β 角

81.84

γ 角

88.22

组成

元素组成（原子分数）

组成信息

化学式

Sb(WBr3)5

4.00 · 4.8%

20.00 · 23.8%

60.00 · 71.4%

能量与稳定性

凸包上方能量

0.0028

eV/atom

形成能

-0.4876

eV/atom

校正后总能量

-416.8807

原始总能量

-416.8807

电子结构

间接带隙

1.0737

直接带隙

1.0737

费米能级态密度

-0.1972

总磁矩

0.0001

μB

其他信息

原型 ID

AB5C15_5_spg2

分解产物

WBr6 WBr2 SbBr3

计算时间

2023-04-28 14:03:04.350566

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: agm005253399).

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 agm005253399
data_agm005253399
_cell_length_a     10.10595
_cell_length_b     15.31621
_cell_length_c     19.28215
_cell_angle_alpha  88.41010
_cell_angle_beta   81.83543
_cell_angle_gamma  88.22260
_cell_volume       2952.09001
_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 0.62688 0.37393 0.97314 1.00000
  Sb2 Sb 0.37312 0.62607 0.02686 1.00000
  Sb3 Sb 0.31150 0.08002 0.00827 1.00000
  Sb4 Sb 0.68850 0.91998 0.99173 1.00000
  W1 W 0.94838 0.74333 0.79087 1.00000
  W2 W 0.05162 0.25667 0.20913 1.00000
  W3 W 0.92188 0.75005 0.65563 1.00000
  W4 W 0.07812 0.24995 0.34437 1.00000
  W5 W 0.06582 0.62372 0.70441 1.00000
  W6 W 0.93418 0.37628 0.29559 1.00000
  W7 W 0.21221 0.73725 0.75558 1.00000
  W8 W 0.78779 0.26275 0.24442 1.00000
  W9 W 0.06982 0.86373 0.70592 1.00000
  W10 W 0.93018 0.13627 0.29408 1.00000
  W11 W 0.40277 0.23902 0.75450 1.00000
  W12 W 0.59723 0.76098 0.24550 1.00000
  W13 W 0.50310 0.15667 0.63909 1.00000
  W14 W 0.49690 0.84333 0.36091 1.00000
  W15 W 0.49899 0.32921 0.64006 1.00000
  W16 W 0.50101 0.67079 0.35994 1.00000
  W17 W 0.24090 0.32781 0.68061 1.00000
  W18 W 0.75910 0.67219 0.31939 1.00000
  W19 W 0.24509 0.15832 0.68067 1.00000
  W20 W 0.75491 0.84168 0.31933 1.00000
  Br1 Br 0.80431 0.62594 0.74006 1.00000
  Br2 Br 0.19569 0.37406 0.25994 1.00000
  Br3 Br 0.09056 0.61254 0.83840 1.00000
  Br4 Br 0.90944 0.38746 0.16160 1.00000
  Br5 Br 0.09578 0.86066 0.83984 1.00000
  Br6 Br 0.90422 0.13934 0.16016 1.00000
  Br7 Br 0.80880 0.87246 0.74091 1.00000
  Br8 Br 0.19120 0.12754 0.25909 1.00000
  Br9 Br 0.04139 0.63329 0.57302 1.00000
  Br10 Br 0.95861 0.36671 0.42698 1.00000
  Br11 Br 0.32078 0.62301 0.66785 1.00000
  Br12 Br 0.67922 0.37699 0.33215 1.00000
  Br13 Br 0.32509 0.85480 0.67081 1.00000
  Br14 Br 0.67491 0.14520 0.32919 1.00000
  Br15 Br 0.04588 0.86686 0.57436 1.00000
  Br16 Br 0.95412 0.13314 0.42564 1.00000
  Br17 Br 0.78391 0.74090 0.90648 1.00000
  Br18 Br 0.21609 0.25910 0.09352 1.00000
  Br19 Br 0.71484 0.75721 0.59545 1.00000
  Br20 Br 0.28516 0.24279 0.40455 1.00000
  Br21 Br 0.04206 0.44892 0.70633 1.00000
  Br22 Br 0.95794 0.55108 0.29367 1.00000
  Br23 Br 0.40451 0.72606 0.82753 1.00000
  Br24 Br 0.59549 0.27394 0.17247 1.00000
  Br25 Br 0.05165 0.03995 0.70872 1.00000
  Br26 Br 0.94835 0.96005 0.29128 1.00000
  Br27 Br 0.66415 0.23817 0.71194 1.00000
  Br28 Br 0.33585 0.76183 0.28806 1.00000
  Br29 Br 0.39049 0.41156 0.75593 1.00000
  Br30 Br 0.60951 0.58844 0.24407 1.00000
  Br31 Br 0.14017 0.24119 0.79514 1.00000
  Br32 Br 0.85983 0.75881 0.20486 1.00000
  Br33 Br 0.40241 0.06615 0.75374 1.00000
  Br34 Br 0.59759 0.93385 0.24626 1.00000
  Br35 Br 0.58881 0.24669 0.52826 1.00000
  Br36 Br 0.41119 0.75331 0.47174 1.00000
  Br37 Br 0.33628 0.41026 0.56710 1.00000
  Br38 Br 0.66372 0.58974 0.43290 1.00000
  Br39 Br 0.08597 0.24679 0.60966 1.00000
  Br40 Br 0.91403 0.75321 0.39034 1.00000
  Br41 Br 0.34408 0.08219 0.56692 1.00000
  Br42 Br 0.65592 0.91781 0.43308 1.00000
  Br43 Br 0.44724 0.23162 0.88455 1.00000
  Br44 Br 0.55276 0.76838 0.11545 1.00000
  Br45 Br 0.68438 0.03902 0.61427 1.00000
  Br46 Br 0.31562 0.96098 0.38573 1.00000
  Br47 Br 0.67256 0.44661 0.61834 1.00000
  Br48 Br 0.32744 0.55339 0.38166 1.00000
  Br49 Br 0.69567 0.43506 0.84920 1.00000
  Br50 Br 0.30433 0.56494 0.15080 1.00000
  Br51 Br 0.67889 0.51419 0.03555 1.00000
  Br52 Br 0.32111 0.48581 0.96445 1.00000
  Br53 Br 0.84986 0.29371 0.97978 1.00000
  Br54 Br 0.15014 0.70629 0.02022 1.00000
  Br55 Br 0.39835 0.94662 0.92940 1.00000
  Br56 Br 0.60165 0.05338 0.07060 1.00000
  Br57 Br 0.09482 0.09741 0.95358 1.00000
  Br58 Br 0.90518 0.90259 0.04642 1.00000
  Br59 Br 0.21773 0.98076 0.11273 1.00000
  Br60 Br 0.78227 0.01924 0.88727 1.00000

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