Sr4CaPrFe2(Cu2O7)2

Alexandria ALEX

Alex-ID: agm010396992 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Sr4CaPrFe2(Cu2O7)2

Alex-ID

agm010396992

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

349.89

Å³

晶胞参数 a

12.4142

晶胞参数 b

12.4142

晶胞参数 c

5.4434

α 角

77.23

β 角

102.77

γ 角

154.64

组成

元素组成（原子分数）

组成信息

化学式

Sr4CaPrFe2(Cu2O7)2

4.00 · 15.4%

1.00 · 3.8%

2.00 · 7.7%

4.00 · 15.4%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.1008

eV/atom

形成能

-2.1872

eV/atom

校正后总能量

-173.3912

原始总能量

-158.0931

电子结构

间接带隙

0.0000

直接带隙

0.0027

费米能级态密度

10.0117

总磁矩

5.2595

μB

其他信息

原型 ID

ABC2D4E4F14_1_spg5

分解产物

Sr(CuO2)2 Sr12Fe8O25 SrCuO2 CaCu3O4 PrFeO3 CaO

计算时间

2024-12-05 16:33:11

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: agm010396992).

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 agm010396992
data_agm010396992
_cell_length_a     12.41418
_cell_length_b     12.41418
_cell_length_c     5.44343
_cell_angle_alpha  77.22559
_cell_angle_beta   102.77441
_cell_angle_gamma  154.64488
_cell_volume       349.89112
_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 0.84799 0.14674 0.85386 1.00000
  Sr2 Sr 0.14674 0.84799 0.14614 1.00000
  Sr3 Sr 0.64931 0.34525 0.66014 1.00000
  Sr4 Sr 0.34525 0.64931 0.33986 1.00000
  Ca1 Ca 0.00096 0.00096 0.00000 1.00000
  Pr1 Pr 0.50104 0.50104 0.50000 1.00000
  Fe1 Fe 0.28833 0.78824 0.68317 1.00000
  Fe2 Fe 0.78824 0.28833 0.31683 1.00000
  Cu1 Cu 0.42350 0.57654 0.92178 1.00000
  Cu2 Cu 0.57654 0.42350 0.07822 1.00000
  Cu3 Cu 0.07668 0.92358 0.57685 1.00000
  Cu4 Cu 0.92358 0.07668 0.42315 1.00000
  O1 O 0.13893 0.64029 0.34413 1.00000
  O2 O 0.64029 0.13893 0.65587 1.00000
  O3 O 0.68502 0.81883 0.18081 1.00000
  O4 O 0.81883 0.68502 0.81919 1.00000
  O5 O 0.31902 0.18478 0.81660 1.00000
  O6 O 0.18478 0.31902 0.18340 1.00000
  O7 O 0.82344 0.16977 0.32044 1.00000
  O8 O 0.16977 0.82344 0.67956 1.00000
  O9 O 0.66725 0.32126 0.16894 1.00000
  O10 O 0.32126 0.66725 0.83106 1.00000
  O11 O 0.18283 0.31659 0.68282 1.00000
  O12 O 0.31659 0.18283 0.31718 1.00000
  O13 O 0.81702 0.68271 0.31853 1.00000
  O14 O 0.68271 0.81702 0.68147 1.00000

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