ScBr3O7

Alexandria ALEX

Alex-ID: agm005259407 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

ScBr3O7

Alex-ID

agm005259407

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

397.73

Å³

晶胞参数 a

9.3390

晶胞参数 b

5.5748

晶胞参数 c

9.1366

α 角

56.73

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

ScBr3O7

2.00 · 9.1%

6.00 · 27.3%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.2960

eV/atom

形成能

-0.8486

eV/atom

校正后总能量

-110.7835

原始总能量

-100.9514

电子结构

间接带隙

1.5766

直接带隙

1.6160

费米能级态密度

0.0000

总磁矩

0.0888

μB

其他信息

原型 ID

AB3C7_417_spg13

分解产物

Br2O BrO4 Sc2O3

计算时间

2023-05-09 07:26:21.984701

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: agm005259407).

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 agm005259407
data_agm005259407
_cell_length_a     9.33896
_cell_length_b     5.57484
_cell_length_c     9.13656
_cell_angle_alpha  56.73372
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.72956
_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
  Sc1 Sc 0.87452 0.00000 0.25000 1.00000
  Sc2 Sc 0.12548 0.00000 0.75000 1.00000
  Br1 Br 0.73364 0.76569 0.97187 1.00000
  Br2 Br 0.26636 0.23431 0.02813 1.00000
  Br3 Br 0.73364 0.23431 0.52813 1.00000
  Br4 Br 0.26636 0.76569 0.47187 1.00000
  Br5 Br 0.20847 0.50000 0.25000 1.00000
  Br6 Br 0.79153 0.50000 0.75000 1.00000
  O1 O 0.79418 0.41538 0.00543 1.00000
  O2 O 0.20582 0.58462 0.99457 1.00000
  O3 O 0.79418 0.58462 0.49457 1.00000
  O4 O 0.20582 0.41538 0.50543 1.00000
  O5 O 0.06558 0.00000 0.25000 1.00000
  O6 O 0.93442 0.00000 0.75000 1.00000
  O7 O 0.84024 0.79380 0.11055 1.00000
  O8 O 0.15976 0.20620 0.88945 1.00000
  O9 O 0.84024 0.20620 0.38945 1.00000
  O10 O 0.15976 0.79380 0.61055 1.00000
  O11 O 0.57287 0.69431 0.05719 1.00000
  O12 O 0.42713 0.30569 0.94281 1.00000
  O13 O 0.57287 0.30569 0.44281 1.00000
  O14 O 0.42713 0.69431 0.55719 1.00000

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