Sr4PrMn5O15

Alexandria ALEX

Alex-ID: agm005227377 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sr4PrMn5O15

Alex-ID

agm005227377

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

292.97

Å³

晶胞参数 a

8.7000

晶胞参数 b

8.7000

晶胞参数 c

6.7238

α 角

74.89

β 角

74.89

γ 角

36.78

组成

元素组成（原子分数）

组成信息

化学式

Sr4PrMn5O15

4.00 · 16.0%

1.00 · 4.0%

5.00 · 20.0%

15.00 · 60.0%

能量与稳定性

凸包上方能量

0.0255

eV/atom

形成能

-2.5597

eV/atom

校正后总能量

-195.7560

原始总能量

-176.8174

电子结构

间接带隙

0.0000

直接带隙

0.0265

费米能级态密度

7.2947

总磁矩

16.0805

μB

其他信息

原型 ID

AB4C5D15_5_spg1

分解产物

SrPrMn2O6 SrMnO3

计算时间

2023-05-10 08:24:09.109731

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: agm005227377).

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 agm005227377
data_agm005227377
_cell_length_a     8.70001
_cell_length_b     8.70001
_cell_length_c     6.72380
_cell_angle_alpha  74.89480
_cell_angle_beta   74.89480
_cell_angle_gamma  36.77603
_cell_volume       292.97421
_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 0.89980 0.89980 0.89963 1.00000
  Sr2 Sr 0.30047 0.30047 0.29922 1.00000
  Sr3 Sr 0.69953 0.69953 0.70078 1.00000
  Sr4 Sr 0.10020 0.10020 0.10037 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.70059 0.70059 0.19841 1.00000
  Mn3 Mn 0.10081 0.10081 0.59952 1.00000
  Mn4 Mn 0.89919 0.89919 0.40048 1.00000
  Mn5 Mn 0.29941 0.29941 0.80159 1.00000
  O1 O 0.69684 0.20673 0.20710 1.00000
  O2 O 0.88804 0.39973 0.40064 1.00000
  O3 O 0.30316 0.79327 0.79290 1.00000
  O4 O 0.11196 0.60027 0.59936 1.00000
  O5 O 0.50000 0.00000 0.00000 1.00000
  O6 O 0.59822 0.59822 0.10443 1.00000
  O7 O 0.79825 0.79825 0.30865 1.00000
  O8 O 0.20175 0.20175 0.69135 1.00000
  O9 O 0.00000 0.00000 0.50000 1.00000
  O10 O 0.40178 0.40178 0.89557 1.00000
  O11 O 0.79327 0.30316 0.79290 1.00000
  O12 O 0.00000 0.50000 0.00000 1.00000
  O13 O 0.39973 0.88804 0.40064 1.00000
  O14 O 0.20673 0.69684 0.20710 1.00000
  O15 O 0.60027 0.11196 0.59936 1.00000

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