导航

HEAS Data Platform · 材料科学计算数据库

CBr3

Alexandria ALEX

Alex-ID: agm005498938 · 空间群: Cmcm (#63)

基础信息

化学式
CBr3
Alex-ID
agm005498938
元素数
2
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
317.83
ų
晶胞参数 a
8.2713
Å
晶胞参数 b
8.2713
Å
晶胞参数 c
4.6661
Å
α 角
90.00
°
β 角
90.00
°
γ 角
95.36
°

组成

元素组成(原子分数)
组成信息
化学式
CBr3
C
2.00 · 25.0%
Br
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.7824
eV/atom
形成能
0.7824
eV/atom
校正后总能量
-22.2262
eV
原始总能量
-22.2262
eV

电子结构

间接带隙
0.1595
eV
直接带隙
0.1595
eV
费米能级态密度
0.7777
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_1506_spg63

分解产物

Br C

计算时间

2023-03-18 16:19:27.436281

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: agm005498938).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005498938
data_agm005498938
_cell_length_a     8.27125
_cell_length_b     8.27125
_cell_length_c     4.66608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.36219
_cell_volume       317.82668
_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 0.54312 0.45688 0.25000 1.00000
  C2 C 0.45688 0.54312 0.75000 1.00000
  Br1 Br 0.03249 0.96751 0.75000 1.00000
  Br2 Br 0.96751 0.03249 0.25000 1.00000
  Br3 Br 0.22916 0.48560 0.75000 1.00000
  Br4 Br 0.77084 0.51440 0.25000 1.00000
  Br5 Br 0.51440 0.77084 0.75000 1.00000
  Br6 Br 0.48560 0.22916 0.25000 1.00000
获取直接链接