Sr2Pr2MgFe2(RuO6)2

Alexandria ALEX

Alex-ID: agm005272172 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr2Pr2MgFe2(RuO6)2

Alex-ID

agm005272172

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

279.21

Å³

晶胞参数 a

5.5370

晶胞参数 b

5.6700

晶胞参数 c

8.9435

α 角

95.95

β 角

90.17

γ 角

91.05

组成

元素组成（原子分数）

组成信息

化学式

Sr2Pr2MgFe2(RuO6)2

2.00 · 9.5%

1.00 · 4.8%

2.00 · 9.5%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.1876

eV/atom

形成能

-2.4062

eV/atom

校正后总能量

-160.0466

原始总能量

-146.1531

电子结构

间接带隙

0.0000

直接带隙

0.0241

费米能级态密度

7.8153

总磁矩

12.0079

μB

其他信息

原型 ID

AB2C2D2E2F12_22_spg1

分解产物

Sr2FeRuO6 Sr4FeRuO8 PrFeO3 SrPrMgRuO6 MgO Ru

计算时间

2023-05-08 18:37:22.520380

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: agm005272172).

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 agm005272172
data_agm005272172
_cell_length_a     5.53697
_cell_length_b     5.67001
_cell_length_c     8.94349
_cell_angle_alpha  95.95045
_cell_angle_beta   90.16703
_cell_angle_gamma  91.05491
_cell_volume       279.21425
_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 0.48167 0.57632 0.20994 1.00000
  Sr2 Sr 0.98032 0.00756 0.76534 1.00000
  Pr1 Pr 0.96842 0.10525 0.16765 1.00000
  Pr2 Pr 0.52292 0.52605 0.75215 1.00000
  Mg1 Mg 0.97780 0.78412 0.40672 1.00000
  Fe1 Fe 0.47883 0.03350 0.95571 1.00000
  Fe2 Fe 0.03091 0.38658 0.53918 1.00000
  Ru1 Ru 0.49827 0.94962 0.51702 1.00000
  Ru2 Ru 0.00270 0.54156 0.99102 1.00000
  O1 O 0.66525 0.95268 0.31761 1.00000
  O2 O 0.94987 0.53677 0.22455 1.00000
  O3 O 0.41391 0.96045 0.74531 1.00000
  O4 O 0.09256 0.49954 0.76372 1.00000
  O5 O 0.76720 0.73690 0.57908 1.00000
  O6 O 0.74327 0.27481 0.96049 1.00000
  O7 O 0.26133 0.29726 0.01483 1.00000
  O8 O 0.29290 0.64319 0.48049 1.00000
  O9 O 0.17531 0.09657 0.41891 1.00000
  O10 O 0.24016 0.82189 0.04033 1.00000
  O11 O 0.73841 0.78516 0.96584 1.00000
  O12 O 0.70607 0.23423 0.58411 1.00000

获取直接链接