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CBrF2

Alexandria ALEX

Alex-ID: agm005285768 · 空间群: P2_1/c (#14)

基础信息

化学式
CBrF2
Alex-ID
agm005285768
元素数
3
位点数
16
空间群
P2_1/c (#14)
晶系
monoclinic
体积
341.19
ų
晶胞参数 a
6.5403
Å
晶胞参数 b
6.3344
Å
晶胞参数 c
9.1521
Å
α 角
64.14
°
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
CBrF2
C
4.00 · 25.0%
Br
4.00 · 25.0%
F
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1418
eV/atom
形成能
-1.2307
eV/atom
校正后总能量
-74.6429
eV
原始总能量
-74.6429
eV

电子结构

间接带隙
4.4371
eV
直接带隙
4.4967
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7247_spg14

分解产物

C Br CF4

计算时间

2023-05-07 01:56:45.643339

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: agm005285768).

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 agm005285768
data_agm005285768
_cell_length_a     6.54026
_cell_length_b     6.33438
_cell_length_c     9.15214
_cell_angle_alpha  64.13868
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.18740
_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 0.59602 0.02895 0.03875 1.00000
  C2 C 0.40398 0.97105 0.96125 1.00000
  C3 C 0.09602 0.97105 0.46125 1.00000
  C4 C 0.90398 0.02895 0.53875 1.00000
  Br1 Br 0.79617 0.33803 0.39738 1.00000
  Br2 Br 0.20383 0.66197 0.60262 1.00000
  Br3 Br 0.29617 0.66197 0.10262 1.00000
  Br4 Br 0.70383 0.33803 0.89738 1.00000
  F1 F 0.54439 0.02167 0.18454 1.00000
  F2 F 0.45561 0.97833 0.81546 1.00000
  F3 F 0.04439 0.97833 0.31546 1.00000
  F4 F 0.95561 0.02167 0.68454 1.00000
  F5 F 0.24272 0.13555 0.43601 1.00000
  F6 F 0.75728 0.86445 0.56399 1.00000
  F7 F 0.74272 0.86445 0.06399 1.00000
  F8 F 0.25728 0.13555 0.93601 1.00000
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