SrVCo(P2O7)2

Alexandria ALEX

Alex-ID: agm011024257 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SrVCo(P2O7)2

Alex-ID

agm011024257

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

299.26

Å³

晶胞参数 a

4.9122

晶胞参数 b

7.3136

晶胞参数 c

8.9310

α 角

99.46

β 角

87.19

γ 角

108.99

组成

元素组成（原子分数）

组成信息

化学式

SrVCo(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

0.0515

eV/atom

形成能

-2.6518

eV/atom

校正后总能量

-164.6744

原始总能量

-151.2864

电子结构

间接带隙

0.8002

直接带隙

0.9050

费米能级态密度

-0.1261

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD4E14_10_spg1

分解产物

VP2O7 SrCoP2O7

计算时间

2024-04-09 13:11:16

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: agm011024257).

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 agm011024257
data_agm011024257
_cell_length_a     4.91216
_cell_length_b     7.31357
_cell_length_c     8.93098
_cell_angle_alpha  99.45958
_cell_angle_beta   87.18816
_cell_angle_gamma  108.99061
_cell_volume       299.25724
_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 0.55037 0.81722 0.65133 1.00000
  V1 V 0.80821 0.30341 0.48241 1.00000
  Co1 Co 0.20905 0.66638 0.04777 1.00000
  P1 P 0.62538 0.47611 0.82036 1.00000
  P2 P 0.78485 0.89434 0.23838 1.00000
  P3 P 0.21263 0.12071 0.66828 1.00000
  P4 P 0.41896 0.51539 0.32160 1.00000
  O1 O 0.95866 0.19103 0.64257 1.00000
  O2 O 0.85800 0.10122 0.34165 1.00000
  O3 O 0.84870 0.49928 0.93552 1.00000
  O4 O 0.74167 0.49049 0.65290 1.00000
  O5 O 0.64411 0.41598 0.34275 1.00000
  O6 O 0.42146 0.12360 0.53306 1.00000
  O7 O 0.40161 0.25492 0.81248 1.00000
  O8 O 0.59450 0.75243 0.36212 1.00000
  O9 O 0.59381 0.88147 0.10891 1.00000
  O10 O 0.44413 0.61349 0.84947 1.00000
  O11 O 0.29231 0.47039 0.16571 1.00000
  O12 O 0.20551 0.49294 0.45789 1.00000
  O13 O 0.09857 0.91536 0.70919 1.00000
  O14 O 0.05134 0.83730 0.20576 1.00000

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