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CaFeF6

Alexandria ALEX

Alex-ID: agm002148282 · 空间群: R-3 (#148)

基础信息

化学式
CaFeF6
Alex-ID
agm002148282
元素数
3
位点数
8
空间群
R-3 (#148)
晶系
trigonal
体积
114.11
ų
晶胞参数 a
5.2797
Å
晶胞参数 b
5.2878
Å
晶胞参数 c
5.6954
Å
α 角
61.85
°
β 角
61.47
°
γ 角
58.87
°

组成

元素组成(原子分数)
组成信息
化学式
CaFeF6
Ca
1.00 · 12.5%
Fe
1.00 · 12.5%
F
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1049
eV/atom
形成能
-2.9206
eV/atom
校正后总能量
-42.3526
eV
原始总能量
-39.6196
eV

电子结构

间接带隙
1.8261
eV
直接带隙
1.9091
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

ABC6_8_spg148

分解产物

CaF4 CaFeF5 FeF3

计算时间

2018-05-29 05:36:24

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: agm002148282).

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 agm002148282
data_agm002148282
_cell_length_a     5.27972
_cell_length_b     5.28779
_cell_length_c     5.69544
_cell_angle_alpha  61.85129
_cell_angle_beta   61.46902
_cell_angle_gamma  58.86704
_cell_volume       114.10744
_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
  Ca1 Ca 0.50002 0.50002 0.50000 1.00000
  Fe1 Fe 0.00002 0.00005 0.99999 1.00000
  F1 F 0.78952 0.08452 0.77507 1.00000
  F2 F 0.35791 0.78533 0.77804 1.00000
  F3 F 0.91706 0.64979 0.22185 1.00000
  F4 F 0.64214 0.21471 0.22196 1.00000
  F5 F 0.21053 0.91553 0.22493 1.00000
  F6 F 0.08299 0.35025 0.77816 1.00000
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