Sr4PrFe2(RuO5)3

Alexandria ALEX

Alex-ID: agm010861343 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr4PrFe2(RuO5)3

Alex-ID

agm010861343

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

313.60

Å³

晶胞参数 a

5.5718

晶胞参数 b

6.8950

晶胞参数 c

8.9566

α 角

105.72

β 角

108.01

γ 角

90.15

组成

元素组成（原子分数）

组成信息

化学式

Sr4PrFe2(RuO5)3

4.00 · 16.0%

1.00 · 4.0%

2.00 · 8.0%

3.00 · 12.0%

15.00 · 60.0%

能量与稳定性

凸包上方能量

0.0209

eV/atom

形成能

-2.3695

eV/atom

校正后总能量

-189.9067

原始总能量

-173.9063

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

7.0780

总磁矩

17.0429

μB

其他信息

原型 ID

AB2C3D4E15_4_spg2

分解产物

Sr4Fe(RuO4)3 PrFeO3

计算时间

2025-03-12 04:27:15

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: agm010861343).

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 agm010861343
data_agm010861343
_cell_length_a     5.57183
_cell_length_b     6.89502
_cell_length_c     8.95656
_cell_angle_alpha  105.71779
_cell_angle_beta   108.00658
_cell_angle_gamma  90.15093
_cell_volume       313.59711
_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 0.79290 0.70181 0.08994 1.00000
  Sr2 Sr 0.39194 0.09619 0.28242 1.00000
  Sr3 Sr 0.60806 0.90381 0.71758 1.00000
  Sr4 Sr 0.20710 0.29819 0.91006 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.19611 0.80169 0.90028 1.00000
  Fe2 Fe 0.80389 0.19831 0.09972 1.00000
  Ru1 Ru 0.40004 0.60505 0.30065 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.59996 0.39495 0.69935 1.00000
  O1 O 0.33873 0.15742 0.57776 1.00000
  O2 O 0.66127 0.84258 0.42224 1.00000
  O3 O 0.13198 0.38353 0.19569 1.00000
  O4 O 0.86802 0.61647 0.80431 1.00000
  O5 O 0.50000 0.00000 0.00000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.35133 0.56567 0.77616 1.00000
  O8 O 0.87218 0.24104 0.62376 1.00000
  O9 O 0.64867 0.43433 0.22384 1.00000
  O10 O 0.12782 0.75896 0.37624 1.00000
  O11 O 0.09625 0.87680 0.68603 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.90375 0.12320 0.31397 1.00000
  O14 O 0.69407 0.30476 0.89896 1.00000
  O15 O 0.30593 0.69524 0.10104 1.00000

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