SrVZn(PO4)2

Alexandria ALEX

Alex-ID: agm005254399 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrVZn(PO4)2

Alex-ID

agm005254399

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

406.04

Å³

晶胞参数 a

5.4319

晶胞参数 b

7.8076

晶胞参数 c

10.3222

α 角

106.45

β 角

85.00

γ 角

104.70

组成

元素组成（原子分数）

组成信息

化学式

SrVZn(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.6115

eV/atom

形成能

-2.1667

eV/atom

校正后总能量

-181.4777

原始总能量

-166.8770

电子结构

间接带隙

0.9127

直接带隙

0.9127

费米能级态密度

-0.0846

总磁矩

3.9625

μB

其他信息

原型 ID

ABCD2E8_51_spg2

分解产物

Sr19Zn2(PO4)14 SrZn2(PO4)2 SrV2P2O9 V12P7 V4P3

计算时间

2023-05-11 05:39:59.955493

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: agm005254399).

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 agm005254399
data_agm005254399
_cell_length_a     5.43194
_cell_length_b     7.80756
_cell_length_c     10.32224
_cell_angle_alpha  106.45269
_cell_angle_beta   84.99695
_cell_angle_gamma  104.70048
_cell_volume       406.04460
_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 0.30473 0.70420 0.99550 1.00000
  Sr2 Sr 0.69527 0.29580 0.00450 1.00000
  V1 V 0.61392 0.76602 0.33692 1.00000
  V2 V 0.38608 0.23398 0.66308 1.00000
  Zn1 Zn 0.53984 0.90076 0.69364 1.00000
  Zn2 Zn 0.46016 0.09924 0.30636 1.00000
  P1 P 0.96301 0.00824 0.15598 1.00000
  P2 P 0.03699 0.99176 0.84402 1.00000
  P3 P 0.22190 0.42670 0.21437 1.00000
  P4 P 0.77810 0.57330 0.78563 1.00000
  O1 O 0.80870 0.59455 0.94100 1.00000
  O2 O 0.22256 0.18781 0.20601 1.00000
  O3 O 0.09430 0.06723 0.71016 1.00000
  O4 O 0.46934 0.49750 0.76459 1.00000
  O5 O 0.77744 0.81219 0.79399 1.00000
  O6 O 0.95782 0.56967 0.51675 1.00000
  O7 O 0.04218 0.43033 0.48325 1.00000
  O8 O 0.60573 0.17321 0.75386 1.00000
  O9 O 0.90570 0.93277 0.28984 1.00000
  O10 O 0.39427 0.82679 0.24614 1.00000
  O11 O 0.19130 0.40545 0.05900 1.00000
  O12 O 0.54585 0.78363 0.50528 1.00000
  O13 O 0.45415 0.21637 0.49472 1.00000
  O14 O 0.74202 0.11044 0.15970 1.00000
  O15 O 0.53066 0.50250 0.23541 1.00000
  O16 O 0.25798 0.88957 0.84030 1.00000

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