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VFeH2O5

Alexandria ALEX

Alex-ID: agm005257960 · 空间群: P-1 (#2)

基础信息

化学式
VFeH2O5
Alex-ID
agm005257960
元素数
4
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
199.84
ų
晶胞参数 a
5.5643
Å
晶胞参数 b
5.7019
Å
晶胞参数 c
6.7765
Å
α 角
100.43
°
β 角
94.95
°
γ 角
107.11
°

组成

元素组成(原子分数)
组成信息
化学式
VFeH2O5
V
2.00 · 11.1%
Fe
2.00 · 11.1%
H
4.00 · 22.2%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0048
eV/atom
形成能
-1.8953
eV/atom
校正后总能量
-131.8193
eV
原始总能量
-115.9664
eV

电子结构

间接带隙
2.3409
eV
直接带隙
2.3409
eV
费米能级态密度
0.0000
总磁矩
9.9741
μB

其他信息

原型 ID

ABC2D5_84_spg2

分解产物

V4Fe2O13 FeHO2 H2O

计算时间

2023-05-07 14:01:47.694224

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: agm005257960).

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 agm005257960
data_agm005257960
_cell_length_a     5.56428
_cell_length_b     5.70195
_cell_length_c     6.77646
_cell_angle_alpha  100.43138
_cell_angle_beta   94.94736
_cell_angle_gamma  107.11271
_cell_volume       199.84494
_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
  V1 V 0.25640 0.62155 0.75655 1.00000
  V2 V 0.74360 0.37845 0.24345 1.00000
  Fe1 Fe 0.63708 0.21698 0.69837 1.00000
  Fe2 Fe 0.36292 0.78302 0.30163 1.00000
  H1 H 0.08198 0.11657 0.70054 1.00000
  H2 H 0.91802 0.88343 0.29946 1.00000
  H3 H 0.87657 0.85063 0.70590 1.00000
  H4 H 0.12343 0.14937 0.29410 1.00000
  O1 O 0.64722 0.63865 0.32598 1.00000
  O2 O 0.63130 0.26012 0.99310 1.00000
  O3 O 0.36870 0.73988 0.00690 1.00000
  O4 O 0.35278 0.36135 0.67402 1.00000
  O5 O 0.38102 0.86088 0.61875 1.00000
  O6 O 0.90944 0.03403 0.73062 1.00000
  O7 O 0.07636 0.46995 0.28207 1.00000
  O8 O 0.92364 0.53005 0.71793 1.00000
  O9 O 0.09056 0.96597 0.26938 1.00000
  O10 O 0.61898 0.13912 0.38125 1.00000
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