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SrV2P2O9

Alexandria ALEX

Alex-ID: agm006229210 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
SrV2P2O9
Alex-ID
agm006229210
元素数
4
位点数
56
空间群
Pnma (#62)
晶系
orthorhombic
体积
734.89
ų
晶胞参数 a
6.6425
Å
晶胞参数 b
7.6662
Å
晶胞参数 c
14.4314
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SrV2P2O9
Sr
4.00 · 7.1%
V
8.00 · 14.3%
P
8.00 · 14.3%
O
36.00 · 64.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.8969
eV/atom
校正后总能量
-463.7074
eV
原始总能量
-424.9689
eV

电子结构

间接带隙
1.4334
eV
直接带隙
1.4334
eV
费米能级态密度
-0.0003
总磁矩
16.0000
μB

其他信息

原型 ID

AB2C2D9_6_spg62

分解产物

SrV2P2O9

计算时间

2024-10-21 17:28:25

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: agm006229210).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006229210
data_agm006229210
_cell_length_a     6.64255
_cell_length_b     7.66616
_cell_length_c     14.43140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       734.88821
_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 0.25000 0.87869 0.72056 1.00000
  Sr2 Sr 0.75000 0.12131 0.27944 1.00000
  Sr3 Sr 0.75000 0.37869 0.77944 1.00000
  Sr4 Sr 0.25000 0.62131 0.22056 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.75000 0.65323 0.38303 1.00000
  V4 V 0.50000 0.50000 0.00000 1.00000
  V5 V 0.75000 0.84677 0.88303 1.00000
  V6 V 0.25000 0.15323 0.11697 1.00000
  V7 V 0.25000 0.34677 0.61697 1.00000
  V8 V 0.00000 0.50000 0.00000 1.00000
  P1 P 0.25000 0.85342 0.93897 1.00000
  P2 P 0.75000 0.14658 0.06103 1.00000
  P3 P 0.75000 0.35342 0.56103 1.00000
  P4 P 0.25000 0.64658 0.43897 1.00000
  P5 P 0.75000 0.89089 0.69089 1.00000
  P6 P 0.25000 0.10911 0.30911 1.00000
  P7 P 0.25000 0.39089 0.80911 1.00000
  P8 P 0.75000 0.60911 0.19089 1.00000
  O1 O 0.06079 0.09951 0.37200 1.00000
  O2 O 0.56079 0.90049 0.62800 1.00000
  O3 O 0.93921 0.59951 0.12800 1.00000
  O4 O 0.43921 0.40049 0.87200 1.00000
  O5 O 0.93921 0.90049 0.62800 1.00000
  O6 O 0.43921 0.09951 0.37200 1.00000
  O7 O 0.06079 0.40049 0.87200 1.00000
  O8 O 0.56079 0.59951 0.12800 1.00000
  O9 O 0.25000 0.82796 0.48981 1.00000
  O10 O 0.75000 0.17204 0.51019 1.00000
  O11 O 0.75000 0.32796 0.01019 1.00000
  O12 O 0.25000 0.67204 0.98981 1.00000
  O13 O 0.75000 0.62443 0.94585 1.00000
  O14 O 0.25000 0.37557 0.05415 1.00000
  O15 O 0.25000 0.12443 0.55415 1.00000
  O16 O 0.75000 0.87557 0.44585 1.00000
  O17 O 0.75000 0.72079 0.74962 1.00000
  O18 O 0.25000 0.27921 0.25038 1.00000
  O19 O 0.25000 0.22079 0.75038 1.00000
  O20 O 0.75000 0.77921 0.24962 1.00000
  O21 O 0.43515 0.63880 0.37422 1.00000
  O22 O 0.93515 0.36120 0.62578 1.00000
  O23 O 0.56485 0.13880 0.12578 1.00000
  O24 O 0.06485 0.86120 0.87422 1.00000
  O25 O 0.56485 0.36120 0.62578 1.00000
  O26 O 0.06485 0.63880 0.37422 1.00000
  O27 O 0.43515 0.86120 0.87422 1.00000
  O28 O 0.93515 0.13880 0.12578 1.00000
  O29 O 0.75000 0.00535 0.98718 1.00000
  O30 O 0.25000 0.53508 0.73323 1.00000
  O31 O 0.25000 0.96492 0.23323 1.00000
  O32 O 0.75000 0.03508 0.76677 1.00000
  O33 O 0.75000 0.49465 0.48718 1.00000
  O34 O 0.25000 0.50535 0.51282 1.00000
  O35 O 0.25000 0.99465 0.01282 1.00000
  O36 O 0.75000 0.46492 0.26677 1.00000
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