SrMnV(PO4)2

Alexandria ALEX

Alex-ID: agm010918905 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrMnV(PO4)2

Alex-ID

agm010918905

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

332.42

Å³

晶胞参数 a

5.6657

晶胞参数 b

6.9005

晶胞参数 c

9.6007

α 角

106.74

β 角

107.21

γ 角

98.26

组成

元素组成（原子分数）

组成信息

化学式

SrMnV(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

0.0261

eV/atom

形成能

-2.8026

eV/atom

校正后总能量

-213.7938

原始总能量

-195.8315

电子结构

间接带隙

2.0171

直接带隙

2.0188

费米能级态密度

0.0000

总磁矩

16.0000

μB

其他信息

原型 ID

ABCD2E8_4_spg2

分解产物

SrV2P2O9 SrMn2(PO4)2 Sr9V(PO4)7 V12P7 V4P3

计算时间

2025-03-06 21:15:46

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: agm010918905).

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 agm010918905
data_agm010918905
_cell_length_a     5.66569
_cell_length_b     6.90054
_cell_length_c     9.60067
_cell_angle_alpha  106.73660
_cell_angle_beta   107.21181
_cell_angle_gamma  98.26440
_cell_volume       332.42483
_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 0.79496 0.25252 0.05309 1.00000
  Sr2 Sr 0.20504 0.74748 0.94691 1.00000
  Mn1 Mn 0.65473 0.24816 0.66029 1.00000
  Mn2 Mn 0.34527 0.75184 0.33971 1.00000
  V1 V 0.91257 0.71116 0.56231 1.00000
  V2 V 0.08743 0.28884 0.43769 1.00000
  P1 P 0.84768 0.80875 0.22875 1.00000
  P2 P 0.15232 0.19125 0.77125 1.00000
  P3 P 0.46414 0.27264 0.30050 1.00000
  P4 P 0.53586 0.72736 0.69950 1.00000
  O1 O 0.04653 0.33410 0.88382 1.00000
  O2 O 0.55829 0.72079 0.18967 1.00000
  O3 O 0.10121 0.96752 0.77487 1.00000
  O4 O 0.72723 0.58193 0.69738 1.00000
  O5 O 0.44171 0.27921 0.81033 1.00000
  O6 O 0.57449 0.84329 0.58410 1.00000
  O7 O 0.42551 0.15671 0.41590 1.00000
  O8 O 0.59840 0.87445 0.86507 1.00000
  O9 O 0.89879 0.03248 0.22513 1.00000
  O10 O 0.40160 0.12555 0.13493 1.00000
  O11 O 0.95347 0.66590 0.11618 1.00000
  O12 O 0.01220 0.81176 0.39298 1.00000
  O13 O 0.98780 0.18824 0.60702 1.00000
  O14 O 0.74517 0.40909 0.36858 1.00000
  O15 O 0.27277 0.41807 0.30262 1.00000
  O16 O 0.25483 0.59091 0.63142 1.00000

获取直接链接