SrVCr(PO4)3

Alexandria ALEX

Alex-ID: agm010941281 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

SrVCr(PO4)3

Alex-ID

agm010941281

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

478.38

Å³

晶胞参数 a

8.5551

晶胞参数 b

8.5551

晶胞参数 c

9.0165

α 角

61.71

β 角

118.29

γ 角

119.99

组成

元素组成（原子分数）

组成信息

化学式

SrVCr(PO4)3

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0008

eV/atom

形成能

-2.8051

eV/atom

校正后总能量

-293.3028

原始总能量

-269.0578

电子结构

间接带隙

1.3659

直接带隙

1.3831

费米能级态密度

-0.0008

总磁矩

7.9747

μB

其他信息

原型 ID

ABCD3E12_0_spg161

分解产物

SrV(PO4)2 CrPO4

计算时间

2025-02-02 14:47:32

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: agm010941281).

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 agm010941281
data_agm010941281
_cell_length_a     8.55510
_cell_length_b     8.55510
_cell_length_c     9.01651
_cell_angle_alpha  61.70907
_cell_angle_beta   118.29093
_cell_angle_gamma  119.98538
_cell_volume       478.37889
_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 0.99840 0.50016 0.99652 1.00000
  Sr2 Sr 0.49984 0.00160 0.49652 1.00000
  V1 V 0.14869 0.35098 0.44653 1.00000
  V2 V 0.64902 0.85131 0.94653 1.00000
  Cr1 Cr 0.35198 0.14828 0.05578 1.00000
  Cr2 Cr 0.85172 0.64802 0.55578 1.00000
  P1 P 0.46455 0.74891 0.25207 1.00000
  P2 P 0.75116 0.46384 0.25186 1.00000
  P3 P 0.03642 0.03535 0.25199 1.00000
  P4 P 0.96465 0.96358 0.75199 1.00000
  P5 P 0.25109 0.53545 0.75207 1.00000
  P6 P 0.53616 0.24884 0.75186 1.00000
  O1 O 0.51590 0.23299 0.91761 1.00000
  O2 O 0.13476 0.98470 0.91742 1.00000
  O3 O 0.28406 0.56675 0.27201 1.00000
  O4 O 0.26734 0.36569 0.91806 1.00000
  O5 O 0.63431 0.73266 0.41806 1.00000
  O6 O 0.42726 0.91888 0.22836 1.00000
  O7 O 0.93348 0.44529 0.27233 1.00000
  O8 O 0.58143 0.28012 0.22831 1.00000
  O9 O 0.98724 0.13449 0.57940 1.00000
  O10 O 0.22034 0.07257 0.22894 1.00000
  O11 O 0.92743 0.77966 0.72894 1.00000
  O12 O 0.22671 0.51140 0.58008 1.00000
  O13 O 0.76701 0.48410 0.41761 1.00000
  O14 O 0.05509 0.21581 0.27254 1.00000
  O15 O 0.78419 0.94491 0.77254 1.00000
  O16 O 0.01530 0.86524 0.41742 1.00000
  O17 O 0.43325 0.71594 0.77201 1.00000
  O18 O 0.08112 0.57274 0.72836 1.00000
  O19 O 0.55471 0.06652 0.77233 1.00000
  O20 O 0.36480 0.27284 0.57975 1.00000
  O21 O 0.72716 0.63520 0.07975 1.00000
  O22 O 0.71988 0.41857 0.72831 1.00000
  O23 O 0.86551 0.01276 0.07940 1.00000
  O24 O 0.48860 0.77329 0.08008 1.00000

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