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YOF

Alexandria ALEX

Alex-ID: agm002176502 · 空间群: P2_1/c (#14)

基础信息

化学式
YOF
Alex-ID
agm002176502
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
175.46
ų
晶胞参数 a
5.5496
Å
晶胞参数 b
5.6724
Å
晶胞参数 c
5.6558
Å
α 角
80.22
°
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
YOF
Y
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-4.2553
eV/atom
校正后总能量
-102.4308
eV
原始总能量
-99.6216
eV

电子结构

间接带隙
5.0019
eV
直接带隙
5.1125
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_94_spg14

分解产物

YOF

计算时间

2018-06-16 23:44:55

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: agm002176502).

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 agm002176502
data_agm002176502
_cell_length_a     5.54958
_cell_length_b     5.67244
_cell_length_c     5.65579
_cell_angle_alpha  80.22355
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.45666
_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
  Y1 Y 0.47604 0.80534 0.28648 1.00000
  Y2 Y 0.97604 0.19466 0.21352 1.00000
  Y3 Y 0.52396 0.19466 0.71352 1.00000
  Y4 Y 0.02396 0.80534 0.78648 1.00000
  O1 O 0.24770 0.03458 0.49029 1.00000
  O2 O 0.25230 0.03458 0.99029 1.00000
  O3 O 0.75230 0.96542 0.50971 1.00000
  O4 O 0.74770 0.96542 0.00971 1.00000
  F1 F 0.81258 0.44762 0.85768 1.00000
  F2 F 0.68742 0.44762 0.35768 1.00000
  F3 F 0.18742 0.55238 0.14232 1.00000
  F4 F 0.31258 0.55238 0.64232 1.00000
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