SrVP2(H2O5)2

Alexandria ALEX

Alex-ID: agm006325402 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

SrVP2(H2O5)2

Alex-ID

agm006325402

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

786.25

Å³

晶胞参数 a

10.8204

晶胞参数 b

6.4429

晶胞参数 c

13.9459

α 角

90.00

β 角

126.03

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrVP2(H2O5)2

4.00 · 5.6%

8.00 · 11.1%

16.00 · 22.2%

40.00 · 55.6%

能量与稳定性

凸包上方能量

0.0248

eV/atom

形成能

-2.3794

eV/atom

校正后总能量

-507.9948

原始总能量

-473.1752

电子结构

间接带隙

2.4178

直接带隙

2.4923

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABC2D4E10_13_spg14

分解产物

SrV(PO4)2 H2O

计算时间

2025-03-29 09:29:53

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: agm006325402).

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 agm006325402
data_agm006325402
_cell_length_a     10.82036
_cell_length_b     6.44292
_cell_length_c     13.94591
_cell_angle_alpha  90.00000
_cell_angle_beta   126.03073
_cell_angle_gamma  90.00000
_cell_volume       786.24906
_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 0.69751 0.35803 0.54996 1.00000
  Sr2 Sr 0.30249 0.85803 0.95004 1.00000
  Sr3 Sr 0.30249 0.64197 0.45004 1.00000
  Sr4 Sr 0.69751 0.14197 0.04996 1.00000
  V1 V 0.30776 0.52556 0.17623 1.00000
  V2 V 0.69224 0.02556 0.32377 1.00000
  V3 V 0.69224 0.47444 0.82377 1.00000
  V4 V 0.30776 0.97444 0.67623 1.00000
  P1 P 0.33891 0.00741 0.23378 1.00000
  P2 P 0.66109 0.50741 0.26622 1.00000
  P3 P 0.66109 0.99259 0.76622 1.00000
  P4 P 0.33891 0.49259 0.73378 1.00000
  P5 P 0.95191 0.60845 0.11213 1.00000
  P6 P 0.04809 0.10845 0.38787 1.00000
  P7 P 0.04809 0.39155 0.88787 1.00000
  P8 P 0.95191 0.89155 0.61213 1.00000
  H1 H 0.43491 0.32629 0.04974 1.00000
  H2 H 0.56509 0.82629 0.45026 1.00000
  H3 H 0.56509 0.67371 0.95026 1.00000
  H4 H 0.43491 0.17371 0.54974 1.00000
  H5 H 0.36003 0.34479 0.91336 1.00000
  H6 H 0.63997 0.84479 0.58664 1.00000
  H7 H 0.63997 0.65521 0.08664 1.00000
  H8 H 0.36003 0.15521 0.41336 1.00000
  H9 H 0.15749 0.16604 0.02799 1.00000
  H10 H 0.84251 0.66604 0.47201 1.00000
  H11 H 0.84251 0.83396 0.97201 1.00000
  H12 H 0.15749 0.33396 0.52799 1.00000
  H13 H 0.89156 0.56732 0.23694 1.00000
  H14 H 0.10844 0.06732 0.26306 1.00000
  H15 H 0.10844 0.43268 0.76306 1.00000
  H16 H 0.89156 0.93268 0.73694 1.00000
  O1 O 0.41834 0.24742 0.98189 1.00000
  O2 O 0.58166 0.74742 0.51811 1.00000
  O3 O 0.58166 0.75258 0.01811 1.00000
  O4 O 0.41834 0.25258 0.48189 1.00000
  O5 O 0.26131 0.97621 0.29684 1.00000
  O6 O 0.73869 0.47621 0.20316 1.00000
  O7 O 0.73869 0.02379 0.70316 1.00000
  O8 O 0.26131 0.52379 0.79684 1.00000
  O9 O 0.08888 0.15943 0.93664 1.00000
  O10 O 0.91112 0.65943 0.56336 1.00000
  O11 O 0.91112 0.84057 0.06336 1.00000
  O12 O 0.08888 0.34057 0.43664 1.00000
  O13 O 0.98262 0.62025 0.23797 1.00000
  O14 O 0.01738 0.12025 0.26203 1.00000
  O15 O 0.01738 0.37975 0.76203 1.00000
  O16 O 0.98262 0.87975 0.73797 1.00000
  O17 O 0.18561 0.52908 0.97469 1.00000
  O18 O 0.81439 0.02908 0.52531 1.00000
  O19 O 0.81439 0.47092 0.02531 1.00000
  O20 O 0.18561 0.97092 0.47469 1.00000
  O21 O 0.29964 0.83307 0.14270 1.00000
  O22 O 0.70036 0.33307 0.35730 1.00000
  O23 O 0.70036 0.16693 0.85730 1.00000
  O24 O 0.29964 0.66693 0.64270 1.00000
  O25 O 0.48602 0.51378 0.16574 1.00000
  O26 O 0.51398 0.01378 0.33426 1.00000
  O27 O 0.51398 0.48622 0.83426 1.00000
  O28 O 0.48602 0.98622 0.66574 1.00000
  O29 O 0.09890 0.53460 0.13418 1.00000
  O30 O 0.90110 0.03460 0.36582 1.00000
  O31 O 0.90110 0.46540 0.86582 1.00000
  O32 O 0.09890 0.96540 0.63418 1.00000
  O33 O 0.28392 0.20913 0.15769 1.00000
  O34 O 0.71608 0.70913 0.34231 1.00000
  O35 O 0.71608 0.79087 0.84231 1.00000
  O36 O 0.28392 0.29087 0.65769 1.00000
  O37 O 0.40238 0.52958 0.32238 1.00000
  O38 O 0.59762 0.02958 0.17762 1.00000
  O39 O 0.59762 0.47042 0.67762 1.00000
  O40 O 0.40238 0.97042 0.82238 1.00000

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