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CeBe2F8

Alexandria ALEX

Alex-ID: agm005961569 · 空间群: P-1 (#2)

基础信息

化学式
CeBe2F8
Alex-ID
agm005961569
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
147.77
ų
晶胞参数 a
5.2806
Å
晶胞参数 b
5.6615
Å
晶胞参数 c
5.2800
Å
α 角
99.49
°
β 角
71.79
°
γ 角
90.74
°

组成

元素组成(原子分数)
组成信息
化学式
CeBe2F8
Ce
1.00 · 9.1%
Be
2.00 · 18.2%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0845
eV/atom
形成能
-3.7224
eV/atom
校正后总能量
-65.6971
eV
原始总能量
-65.6971
eV

电子结构

间接带隙
2.2117
eV
直接带隙
2.2227
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_1314_spg2

分解产物

CeF4 BeF2

计算时间

2023-09-24 20:06:34

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: agm005961569).

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 agm005961569
data_agm005961569
_cell_length_a     5.28063
_cell_length_b     5.66154
_cell_length_c     5.27995
_cell_angle_alpha  99.49344
_cell_angle_beta   71.79001
_cell_angle_gamma  90.74074
_cell_volume       147.76739
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.32480 0.18997 0.36843 1.00000
  Be2 Be 0.67520 0.81003 0.63157 1.00000
  F1 F 0.72942 0.07596 0.75036 1.00000
  F2 F 0.15715 0.32131 0.22991 1.00000
  F3 F 0.63047 0.22907 0.27265 1.00000
  F4 F 0.36953 0.77093 0.72735 1.00000
  F5 F 0.84285 0.67869 0.77009 1.00000
  F6 F 0.27058 0.92404 0.24964 1.00000
  F7 F 0.21837 0.22474 0.68330 1.00000
  F8 F 0.78163 0.77526 0.31670 1.00000
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