SrVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011021111 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SrVFe(P2O7)2

Alex-ID

agm011021111

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

280.18

Å³

晶胞参数 a

4.9279

晶胞参数 b

7.2568

晶胞参数 c

8.1232

α 角

88.96

β 角

88.80

γ 角

74.75

组成

元素组成（原子分数）

组成信息

化学式

SrVFe(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

0.0183

eV/atom

形成能

-2.7388

eV/atom

校正后总能量

-167.8400

原始总能量

-153.5929

电子结构

间接带隙

1.7757

直接带隙

1.7894

费米能级态密度

0.0000

总磁矩

3.0000

μB

其他信息

原型 ID

ABCD4E14_1_spg1

分解产物

SrFe2(P2O7)2 SrV2(P2O7)2

计算时间

2025-02-05 22:52:03

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: agm011021111).

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 agm011021111
data_agm011021111
_cell_length_a     4.92786
_cell_length_b     7.25678
_cell_length_c     8.12321
_cell_angle_alpha  88.96295
_cell_angle_beta   88.80157
_cell_angle_gamma  74.75135
_cell_volume       280.17670
_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
  Sr1 Sr 0.16010 0.24038 0.96127 1.00000
  V1 V 0.21134 0.26410 0.50350 1.00000
  Fe1 Fe 0.77350 0.73939 0.00919 1.00000
  P1 P 0.37944 0.51769 0.21032 1.00000
  P2 P 0.23972 0.86338 0.75874 1.00000
  P3 P 0.75607 0.12353 0.26276 1.00000
  P4 P 0.60659 0.48618 0.70162 1.00000
  O1 O 0.02883 0.18128 0.29206 1.00000
  O2 O 0.16637 0.05063 0.66069 1.00000
  O3 O 0.14139 0.55719 0.08417 1.00000
  O4 O 0.28114 0.49084 0.38510 1.00000
  O5 O 0.39723 0.36110 0.71190 1.00000
  O6 O 0.58608 0.10096 0.41564 1.00000
  O7 O 0.55918 0.30148 0.14952 1.00000
  O8 O 0.43944 0.70148 0.64736 1.00000
  O9 O 0.40958 0.89302 0.91074 1.00000
  O10 O 0.56906 0.65079 0.19554 1.00000
  O11 O 0.72841 0.49997 0.87357 1.00000
  O12 O 0.83217 0.42016 0.57081 1.00000
  O13 O 0.81312 0.96541 0.13468 1.00000
  O14 O 0.97686 0.80414 0.81070 1.00000

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