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VCdFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011018451 · 空间群: P1 (#1)

基础信息

化学式
VCdFe(P2O7)2
Alex-ID
agm011018451
元素数
5
位点数
21
空间群
P1 (#1)
晶系
triclinic
体积
278.03
ų
晶胞参数 a
4.9248
Å
晶胞参数 b
7.0697
Å
晶胞参数 c
8.3628
Å
α 角
90.19
°
β 角
89.73
°
γ 角
72.73
°

组成

元素组成(原子分数)
组成信息
化学式
VCdFe(P2O7)2
V
1.00 · 4.8%
Cd
1.00 · 4.8%
Fe
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

能量与稳定性

凸包上方能量
0.0111
eV/atom
形成能
-2.5072
eV/atom
校正后总能量
-162.2106
eV
原始总能量
-147.9635
eV

电子结构

间接带隙
1.5865
eV
直接带隙
1.5998
eV
费米能级态密度
0.0000
总磁矩
7.0000
μB

其他信息

原型 ID

ABCD4E14_13_spg1

分解产物

VP2O7 Fe3(P2O7)2 V2Cd5(P2O7)4 V2Cd(P2O7)2

计算时间

2024-04-09 12:29:48

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: agm011018451).

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 agm011018451
data_agm011018451
_cell_length_a     4.92478
_cell_length_b     7.06970
_cell_length_c     8.36282
_cell_angle_alpha  90.19134
_cell_angle_beta   89.72711
_cell_angle_gamma  72.73046
_cell_volume       278.03299
_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 0.21226 0.28013 0.48852 1.00000
  Cd1 Cd 0.21267 0.28326 0.89968 1.00000
  Fe1 Fe 0.76911 0.75073 0.00746 1.00000
  P1 P 0.38045 0.51244 0.19274 1.00000
  P2 P 0.21954 0.90088 0.76701 1.00000
  P3 P 0.77006 0.11709 0.26598 1.00000
  P4 P 0.61565 0.51306 0.68553 1.00000
  O1 O 0.03259 0.18002 0.30590 1.00000
  O2 O 0.12851 0.09364 0.67127 1.00000
  O3 O 0.14378 0.53690 0.06345 1.00000
  O4 O 0.27339 0.50863 0.36132 1.00000
  O5 O 0.41293 0.38137 0.68172 1.00000
  O6 O 0.58794 0.10478 0.41126 1.00000
  O7 O 0.57824 0.28859 0.14400 1.00000
  O8 O 0.42608 0.73816 0.65260 1.00000
  O9 O 0.40008 0.94061 0.91085 1.00000
  O10 O 0.55044 0.65660 0.16858 1.00000
  O11 O 0.73901 0.50934 0.85609 1.00000
  O12 O 0.83555 0.46642 0.55429 1.00000
  O13 O 0.84823 0.93644 0.15667 1.00000
  O14 O 0.97465 0.82882 0.82164 1.00000
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