VCrFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011022201 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

VCrFe(P2O7)2

Alex-ID

agm011022201

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

269.85

Å³

晶胞参数 a

4.9166

晶胞参数 b

6.9401

晶胞参数 c

8.3115

α 角

90.41

β 角

90.68

γ 角

107.89

组成

元素组成（原子分数）

组成信息

化学式

VCrFe(P2O7)2

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0090

eV/atom

形成能

-2.5793

eV/atom

校正后总能量

-172.4254

原始总能量

-156.1653

电子结构

间接带隙

2.1566

直接带隙

2.2145

费米能级态密度

0.0000

总磁矩

9.0000

μB

其他信息

原型 ID

ABCD4E14_10_spg1

分解产物

Fe2P2O7 VPO4 CrPO4 Cr(PO3)3

计算时间

2024-05-04 22:49:41.216869

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: agm011022201).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011022201
data_agm011022201
_cell_length_a     4.91659
_cell_length_b     6.94005
_cell_length_c     8.31150
_cell_angle_alpha  90.41310
_cell_angle_beta   90.68227
_cell_angle_gamma  107.89394
_cell_volume       269.84504
_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 0.76977 0.25280 0.49471 1.00000
  Cr1 Cr 0.20780 0.71569 0.01227 1.00000
  Fe1 Fe 0.20411 0.70355 0.62095 1.00000
  P1 P 0.61164 0.48006 0.82216 1.00000
  P2 P 0.78100 0.89423 0.22452 1.00000
  P3 P 0.22095 0.08207 0.73007 1.00000
  P4 P 0.37636 0.50259 0.31426 1.00000
  O1 O 0.98569 0.16197 0.67110 1.00000
  O2 O 0.85889 0.08705 0.32742 1.00000
  O3 O 0.81871 0.52888 0.96136 1.00000
  O4 O 0.75503 0.49034 0.65518 1.00000
  O5 O 0.52052 0.34336 0.34669 1.00000
  O6 O 0.39690 0.02765 0.59101 1.00000
  O7 O 0.43002 0.24566 0.84783 1.00000
  O8 O 0.59783 0.72449 0.35307 1.00000
  O9 O 0.59211 0.89511 0.07832 1.00000
  O10 O 0.39602 0.60350 0.81734 1.00000
  O11 O 0.26354 0.49537 0.14347 1.00000
  O12 O 0.14274 0.49395 0.44278 1.00000
  O13 O 0.11610 0.88546 0.82681 1.00000
  O14 O 0.05142 0.84005 0.18756 1.00000

获取直接链接