SrVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm011024601 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SrVFe(P2O7)2

Alex-ID

agm011024601

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

301.48

Å³

晶胞参数 a

4.8954

晶胞参数 b

7.3442

晶胞参数 c

8.9661

α 角

98.58

β 角

88.51

γ 角

108.89

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

0.0249

eV/atom

形成能

-2.7322

eV/atom

校正后总能量

-167.7012

原始总能量

-153.4541

电子结构

间接带隙

1.7438

直接带隙

1.7677

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

SrFe2(P2O7)2 SrV2(P2O7)2

计算时间

2024-04-09 12:41:22

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: agm011024601).

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 agm011024601
data_agm011024601
_cell_length_a     4.89536
_cell_length_b     7.34416
_cell_length_c     8.96610
_cell_angle_alpha  98.58183
_cell_angle_beta   88.51460
_cell_angle_gamma  108.89481
_cell_volume       301.48127
_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 0.54879 0.81467 0.64408 1.00000
  V1 V 0.80450 0.30249 0.48567 1.00000
  Fe1 Fe 0.21459 0.66488 0.04852 1.00000
  P1 P 0.62061 0.48235 0.81949 1.00000
  P2 P 0.79136 0.89500 0.23635 1.00000
  P3 P 0.22041 0.11986 0.67648 1.00000
  P4 P 0.41497 0.51380 0.32169 1.00000
  O1 O 0.97784 0.19888 0.64573 1.00000
  O2 O 0.88300 0.09343 0.33123 1.00000
  O3 O 0.85141 0.51848 0.93935 1.00000
  O4 O 0.72862 0.50600 0.65821 1.00000
  O5 O 0.61669 0.39619 0.33084 1.00000
  O6 O 0.42853 0.10936 0.54573 1.00000
  O7 O 0.41655 0.26012 0.81930 1.00000
  O8 O 0.61362 0.74570 0.35608 1.00000
  O9 O 0.58316 0.87054 0.10584 1.00000
  O10 O 0.42494 0.61141 0.85463 1.00000
  O11 O 0.27502 0.47986 0.16500 1.00000
  O12 O 0.20412 0.50588 0.45307 1.00000
  O13 O 0.10031 0.91994 0.72585 1.00000
  O14 O 0.04478 0.82463 0.18696 1.00000

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