Bi2(S2O7)3

Alexandria ALEX

Alex-ID: agm003276641 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Bi2(S2O7)3

Alex-ID

agm003276641

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

840.83

Å³

晶胞参数 a

6.6985

晶胞参数 b

10.1498

晶胞参数 c

12.4651

α 角

90.74

β 角

96.43

γ 角

93.02

组成

元素组成（原子分数）

组成信息

化学式

Bi2(S2O7)3

4.00 · 6.9%

12.00 · 20.7%

42.00 · 72.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.9097

eV/atom

校正后总能量

-384.0630

原始总能量

-346.6053

电子结构

间接带隙

4.1334

直接带隙

4.1479

费米能级态密度

0.0000

总磁矩

-0.0003

μB

其他信息

原型 ID

A2B6C21_1_spg2

分解产物

Bi2(S2O7)3

计算时间

2022-05-30 23:57:02.881801

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: agm003276641).

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 agm003276641
data_agm003276641
_cell_length_a     6.69851
_cell_length_b     10.14979
_cell_length_c     12.46512
_cell_angle_alpha  90.73879
_cell_angle_beta   96.43147
_cell_angle_gamma  93.02241
_cell_volume       840.82828
_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
  Bi1 Bi 0.84002 0.41788 0.71478 1.00000
  Bi2 Bi 0.15998 0.58212 0.28522 1.00000
  Bi3 Bi 0.44525 0.91616 0.72432 1.00000
  Bi4 Bi 0.55475 0.08384 0.27568 1.00000
  S1 S 0.36418 0.56189 0.76099 1.00000
  S2 S 0.63582 0.43811 0.23901 1.00000
  S3 S 0.43077 0.19597 0.54773 1.00000
  S4 S 0.56923 0.80403 0.45227 1.00000
  S5 S 0.70553 0.66822 0.90062 1.00000
  S6 S 0.29447 0.33178 0.09938 1.00000
  S7 S 0.94784 0.06713 0.76149 1.00000
  S8 S 0.05216 0.93287 0.23851 1.00000
  S9 S 0.69065 0.16666 0.91129 1.00000
  S10 S 0.30935 0.83334 0.08871 1.00000
  S11 S 0.04361 0.29864 0.46564 1.00000
  S12 S 0.95639 0.70136 0.53436 1.00000
  O1 O 0.67730 0.78526 0.83275 1.00000
  O2 O 0.32270 0.21474 0.16725 1.00000
  O3 O 0.29152 0.69077 0.72893 1.00000
  O4 O 0.70848 0.30923 0.27107 1.00000
  O5 O 0.35549 0.06518 0.57930 1.00000
  O6 O 0.64451 0.93482 0.42070 1.00000
  O7 O 0.89140 0.08312 0.88473 1.00000
  O8 O 0.10860 0.91688 0.11527 1.00000
  O9 O 0.47913 0.58007 0.88174 1.00000
  O10 O 0.52087 0.41993 0.11826 1.00000
  O11 O 0.76830 0.00496 0.69741 1.00000
  O12 O 0.23170 0.99504 0.30259 1.00000
  O13 O 0.84746 0.57987 0.85907 1.00000
  O14 O 0.15254 0.42013 0.14093 1.00000
  O15 O 0.00059 0.19909 0.72468 1.00000
  O16 O 0.99941 0.80091 0.27532 1.00000
  O17 O 0.25223 0.29448 0.55604 1.00000
  O18 O 0.74777 0.70552 0.44396 1.00000
  O19 O 0.72034 0.29797 0.86548 1.00000
  O20 O 0.27966 0.70203 0.13452 1.00000
  O21 O 0.47639 0.19970 0.43582 1.00000
  O22 O 0.52361 0.80030 0.56418 1.00000
  O23 O 0.20115 0.46444 0.77380 1.00000
  O24 O 0.79885 0.53556 0.22620 1.00000
  O25 O 0.58766 0.25433 0.62619 1.00000
  O26 O 0.41234 0.74567 0.37381 1.00000
  O27 O 0.51196 0.51503 0.69279 1.00000
  O28 O 0.48804 0.48497 0.30721 1.00000
  O29 O 0.11475 0.98155 0.77581 1.00000
  O30 O 0.88525 0.01845 0.22419 1.00000
  O31 O 0.70510 0.16295 0.02619 1.00000
  O32 O 0.29490 0.83705 0.97381 1.00000
  O33 O 0.73199 0.69122 0.01431 1.00000
  O34 O 0.26801 0.30878 0.98569 1.00000
  O35 O 0.92140 0.37609 0.53018 1.00000
  O36 O 0.07860 0.62391 0.46982 1.00000
  O37 O 0.97216 0.16506 0.44007 1.00000
  O38 O 0.02784 0.83494 0.55993 1.00000
  O39 O 0.11603 0.37188 0.37578 1.00000
  O40 O 0.88397 0.62812 0.62422 1.00000
  O41 O 0.51632 0.09022 0.85361 1.00000
  O42 O 0.48368 0.90978 0.14639 1.00000

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