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HfVO4F

Alexandria ALEX

Alex-ID: agm065483552 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
HfVO4F
Alex-ID
agm065483552
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
220.49
ų
晶胞参数 a
5.8065
Å
晶胞参数 b
5.8065
Å
晶胞参数 c
6.9835
Å
α 角
79.71
°
β 角
79.71
°
γ 角
73.90
°

组成

元素组成（原子分数）
组成信息
化学式
HfVO4F
Hf
2.00 · 14.3%
V
2.00 · 14.3%
O
8.00 · 57.1%
F
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0470
eV/atom
形成能
-3.1983
eV/atom
校正后总能量
-125.4275
eV
原始总能量
-116.4452
eV

电子结构

间接带隙
2.8179
eV
直接带隙
2.8355
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_173_spg12

分解产物

HfV2O7 HfOF2

计算时间

2024-09-22 22:25:04.642284

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: agm065483552).

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 agm065483552
data_agm065483552
_cell_length_a     5.80647
_cell_length_b     5.80647
_cell_length_c     6.98345
_cell_angle_alpha  79.70921
_cell_angle_beta   79.70921
_cell_angle_gamma  73.90002
_cell_volume       220.48903
_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
  Hf1 Hf 0.14540 0.14540 0.79595 1.00000
  Hf2 Hf 0.85460 0.85460 0.20405 1.00000
  V1 V 0.75824 0.75824 0.74705 1.00000
  V2 V 0.24176 0.24176 0.25295 1.00000
  O1 O 0.84024 0.84024 0.49891 1.00000
  O2 O 0.15976 0.15976 0.50109 1.00000
  O3 O 0.14410 0.55015 0.20174 1.00000
  O4 O 0.55015 0.14410 0.20174 1.00000
  O5 O 0.90559 0.90559 0.88235 1.00000
  O6 O 0.09441 0.09441 0.11765 1.00000
  O7 O 0.44985 0.85590 0.79826 1.00000
  O8 O 0.85590 0.44985 0.79826 1.00000
  F1 F 0.64753 0.64753 0.19995 1.00000
  F2 F 0.35247 0.35247 0.80005 1.00000
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