Pa2VFeO8

Alexandria ALEX

Alex-ID: agm004906337 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pa2VFeO8

Alex-ID

agm004906337

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

159.69

Å³

晶胞参数 a

4.7328

晶胞参数 b

4.7324

晶胞参数 c

7.1318

α 角

89.97

β 角

89.97

γ 角

91.29

组成

元素组成（原子分数）

组成信息

化学式

Pa2VFeO8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0595

eV/atom

形成能

-3.2318

eV/atom

校正后总能量

-115.0262

原始总能量

-104.9929

电子结构

间接带隙

1.3026

直接带隙

1.4028

费米能级态密度

-0.0004

总磁矩

4.9892

μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

V2Fe2O7 V3O5 PaVO5 Pa2FeO6

计算时间

2023-01-07 07:02:45.941390

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: agm004906337).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004906337
data_agm004906337
_cell_length_a     4.73278
_cell_length_b     4.73236
_cell_length_c     7.13183
_cell_angle_alpha  89.97380
_cell_angle_beta   89.97282
_cell_angle_gamma  91.29295
_cell_volume       159.69231
_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
  Pa1 Pa 0.49872 0.49871 0.74947 1.00000
  Pa2 Pa 0.50128 0.50129 0.25053 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  O1 O 0.19037 0.80789 0.22050 1.00000
  O2 O 0.71232 0.71204 0.99915 1.00000
  O3 O 0.80761 0.19012 0.22049 1.00000
  O4 O 0.80963 0.19211 0.77950 1.00000
  O5 O 0.28768 0.28796 0.00085 1.00000
  O6 O 0.19239 0.80988 0.77951 1.00000
  O7 O 0.69735 0.69709 0.50093 1.00000
  O8 O 0.30265 0.30291 0.49907 1.00000

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