C3Br2O

Alexandria ALEX

Alex-ID: agm005263280 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

C3Br2O

Alex-ID

agm005263280

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

551.72

Å³

晶胞参数 a

6.5904

晶胞参数 b

9.3412

晶胞参数 c

9.4362

α 角

71.76

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

C3Br2O

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.3207

eV/atom

形成能

-0.1217

eV/atom

校正后总能量

-146.8224

原始总能量

-144.0132

电子结构

间接带隙

1.4504

直接带隙

1.4745

费米能级态密度

-0.0004

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_785_spg14

分解产物

C Br CO2

计算时间

2023-05-09 12:43:15.469629

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: agm005263280).

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

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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 agm005263280
data_agm005263280
_cell_length_a     6.59036
_cell_length_b     9.34122
_cell_length_c     9.43617
_cell_angle_alpha  71.75886
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       551.71705
_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
  C1 C 0.58082 0.14611 0.41801 1.00000
  C2 C 0.41918 0.85389 0.58199 1.00000
  C3 C 0.08082 0.85389 0.08199 1.00000
  C4 C 0.91918 0.14611 0.91801 1.00000
  C5 C 0.67708 0.00574 0.40550 1.00000
  C6 C 0.32292 0.99426 0.59450 1.00000
  C7 C 0.17708 0.99426 0.09450 1.00000
  C8 C 0.82292 0.00574 0.90550 1.00000
  C9 C 0.08340 0.14071 0.00599 1.00000
  C10 C 0.91660 0.85929 0.99401 1.00000
  C11 C 0.58340 0.85929 0.49401 1.00000
  C12 C 0.41660 0.14071 0.50599 1.00000
  Br1 Br 0.70450 0.32643 0.30472 1.00000
  Br2 Br 0.29550 0.67357 0.69528 1.00000
  Br3 Br 0.20450 0.67357 0.19528 1.00000
  Br4 Br 0.79550 0.32643 0.80472 1.00000
  Br5 Br 0.70924 0.68732 0.47284 1.00000
  Br6 Br 0.29076 0.31268 0.52716 1.00000
  Br7 Br 0.20924 0.31268 0.02716 1.00000
  Br8 Br 0.79076 0.68732 0.97284 1.00000
  O1 O 0.82687 0.01036 0.32699 1.00000
  O2 O 0.17313 0.98964 0.67301 1.00000
  O3 O 0.32687 0.98964 0.17301 1.00000
  O4 O 0.67313 0.01036 0.82699 1.00000

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