SrMn(PO4)2

Alexandria ALEX

Alex-ID: agm005223353 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrMn(PO4)2

Alex-ID

agm005223353

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

335.09

Å³

晶胞参数 a

5.9425

晶胞参数 b

7.0827

晶胞参数 c

8.9898

α 角

109.70

β 角

102.57

γ 角

99.90

组成

元素组成（原子分数）

组成信息

化学式

SrMn(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0831

eV/atom

形成能

-2.6415

eV/atom

校正后总能量

-186.0859

原始总能量

-171.4875

电子结构

间接带隙

0.3486

直接带隙

0.3739

费米能级态密度

0.4820

总磁矩

5.9195

μB

其他信息

原型 ID

ABC2D8_10_spg2

分解产物

MnPO4 SrO12 SrMn2(P2O7)2 Sr2MnP3O11

计算时间

2023-05-10 04:11:49.516283

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: agm005223353).

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

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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 agm005223353
data_agm005223353
_cell_length_a     5.94254
_cell_length_b     7.08270
_cell_length_c     8.98981
_cell_angle_alpha  109.69954
_cell_angle_beta   102.56637
_cell_angle_gamma  99.89616
_cell_volume       335.08835
_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 0.26245 0.76826 0.04443 1.00000
  Sr2 Sr 0.73755 0.23174 0.95557 1.00000
  Mn1 Mn 0.69058 0.82565 0.54694 1.00000
  Mn2 Mn 0.30942 0.17435 0.45306 1.00000
  P1 P 0.38542 0.42699 0.23173 1.00000
  P2 P 0.61458 0.57301 0.76827 1.00000
  P3 P 0.85269 0.02056 0.29827 1.00000
  P4 P 0.14731 0.97944 0.70173 1.00000
  O1 O 0.84496 0.57001 0.88126 1.00000
  O2 O 0.59817 0.45413 0.16721 1.00000
  O3 O 0.64560 0.78340 0.73701 1.00000
  O4 O 0.93642 0.08812 0.70340 1.00000
  O5 O 0.40183 0.54587 0.83279 1.00000
  O6 O 0.98962 0.75594 0.56962 1.00000
  O7 O 0.01038 0.24406 0.43038 1.00000
  O8 O 0.27799 0.98959 0.86923 1.00000
  O9 O 0.35440 0.21660 0.26299 1.00000
  O10 O 0.72201 0.01041 0.13077 1.00000
  O11 O 0.15504 0.42999 0.11874 1.00000
  O12 O 0.42898 0.60573 0.40616 1.00000
  O13 O 0.57102 0.39427 0.59384 1.00000
  O14 O 0.66034 0.93049 0.36933 1.00000
  O15 O 0.06358 0.91188 0.29660 1.00000
  O16 O 0.33966 0.06951 0.63067 1.00000

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