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VFeMoO7

Alexandria ALEX

Alex-ID: agm005256871 · 空间群: P-1 (#2)

基础信息

化学式
VFeMoO7
Alex-ID
agm005256871
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
302.30
ų
晶胞参数 a
5.6475
Å
晶胞参数 b
6.8108
Å
晶胞参数 c
8.0547
Å
α 角
96.20
°
β 角
90.26
°
γ 角
100.95
°

组成

元素组成(原子分数)
组成信息
化学式
VFeMoO7
V
2.00 · 10.0%
Fe
2.00 · 10.0%
Mo
2.00 · 10.0%
O
14.00 · 70.0%

能量与稳定性

凸包上方能量
0.0143
eV/atom
形成能
-2.1079
eV/atom
校正后总能量
-168.3987
eV
原始总能量
-142.6746
eV

电子结构

间接带隙
2.2642
eV
直接带隙
2.2923
eV
费米能级态密度
0.0000
总磁矩
10.1205
μB

其他信息

原型 ID

ABCD7_36_spg2

分解产物

Fe2(MoO4)3 V4Fe2O13 MoO3

计算时间

2023-05-08 14:07:37.298364

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: agm005256871).

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 agm005256871
data_agm005256871
_cell_length_a     5.64749
_cell_length_b     6.81084
_cell_length_c     8.05473
_cell_angle_alpha  96.20429
_cell_angle_beta   90.26447
_cell_angle_gamma  100.94823
_cell_volume       302.29716
_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 0.69094 0.75988 0.33561 1.00000
  V2 V 0.30906 0.24012 0.66439 1.00000
  Fe1 Fe 0.17284 0.69247 0.59577 1.00000
  Fe2 Fe 0.82716 0.30753 0.40423 1.00000
  Mo1 Mo 0.70305 0.78587 0.89179 1.00000
  Mo2 Mo 0.29695 0.21413 0.10821 1.00000
  O1 O 0.76988 0.04518 0.90121 1.00000
  O2 O 0.23012 0.95482 0.09879 1.00000
  O3 O 0.43081 0.69997 0.76726 1.00000
  O4 O 0.56919 0.30003 0.23274 1.00000
  O5 O 0.93750 0.68797 0.78293 1.00000
  O6 O 0.06250 0.31203 0.21707 1.00000
  O7 O 0.20484 0.99128 0.61376 1.00000
  O8 O 0.79516 0.00872 0.38624 1.00000
  O9 O 0.11008 0.37658 0.57421 1.00000
  O10 O 0.88992 0.62342 0.42579 1.00000
  O11 O 0.41319 0.69754 0.41597 1.00000
  O12 O 0.66896 0.70446 0.10875 1.00000
  O13 O 0.58681 0.30246 0.58403 1.00000
  O14 O 0.33104 0.29554 0.89125 1.00000
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