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Be2CrF6

Alexandria ALEX

Alex-ID: agm005726041 · 空间群: C2/c (#15)

基础信息

化学式
Be2CrF6
Alex-ID
agm005726041
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
220.69
ų
晶胞参数 a
5.2165
Å
晶胞参数 b
6.7811
Å
晶胞参数 c
6.7811
Å
α 角
81.96
°
β 角
106.20
°
γ 角
106.20
°

组成

元素组成(原子分数)
组成信息
化学式
Be2CrF6
Be
4.00 · 22.2%
Cr
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0473
eV/atom
形成能
-3.2842
eV/atom
校正后总能量
-110.3137
eV
原始总能量
-106.2877
eV

电子结构

间接带隙
2.6141
eV
直接带隙
2.6765
eV
费米能级态密度
0.0000
总磁矩
8.0000
μB

其他信息

原型 ID

AB2C6_824_spg15

分解产物

CrF2 BeF2

计算时间

2023-07-06 12:52:52.152200

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: agm005726041).

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 agm005726041
data_agm005726041
_cell_length_a     5.21650
_cell_length_b     6.78109
_cell_length_c     6.78109
_cell_angle_alpha  81.95669
_cell_angle_beta   106.20483
_cell_angle_gamma  106.20483
_cell_volume       220.68835
_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
  Be1 Be 0.27864 0.37978 0.20929 1.00000
  Be2 Be 0.22136 0.79071 0.62022 1.00000
  Be3 Be 0.72136 0.62022 0.79071 1.00000
  Be4 Be 0.77864 0.20929 0.37978 1.00000
  Cr1 Cr 0.25000 0.88247 0.11753 1.00000
  Cr2 Cr 0.75000 0.11753 0.88247 1.00000
  F1 F 0.55729 0.33755 0.34501 1.00000
  F2 F 0.94271 0.65499 0.66245 1.00000
  F3 F 0.44271 0.66245 0.65499 1.00000
  F4 F 0.05729 0.34501 0.33755 1.00000
  F5 F 0.82099 0.10409 0.59568 1.00000
  F6 F 0.67901 0.40432 0.89591 1.00000
  F7 F 0.17901 0.89591 0.40432 1.00000
  F8 F 0.32099 0.59568 0.10409 1.00000
  F9 F 0.15153 0.20674 0.04128 1.00000
  F10 F 0.34847 0.95872 0.79326 1.00000
  F11 F 0.84847 0.79326 0.95872 1.00000
  F12 F 0.65153 0.04128 0.20674 1.00000
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