Sr2MgReO6

Alexandria ALEX

Alex-ID: agm004923948 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Sr2MgReO6

Alex-ID

agm004923948

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

253.74

Å³

晶胞参数 a

5.6586

晶胞参数 b

5.6310

晶胞参数 c

7.9634

α 角

90.00

β 角

90.07

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr2MgReO6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8748

eV/atom

校正后总能量

-151.8369

原始总能量

-143.4095

电子结构

间接带隙

0.0000

直接带隙

0.0112

费米能级态密度

7.2615

总磁矩

2.0052

μB

其他信息

原型 ID

ABC2D6_1462_spg128

分解产物

Sr2MgReO6

计算时间

2022-07-30 17:10:02.721375

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: agm004923948).

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 agm004923948
data_agm004923948
_cell_length_a     5.65860
_cell_length_b     5.63101
_cell_length_c     7.96344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.07097
_cell_angle_gamma  90.00000
_cell_volume       253.74406
_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 0.00213 0.99087 0.25004 1.00000
  Sr2 Sr 0.50213 0.50913 0.75004 1.00000
  Sr3 Sr 0.99787 0.00913 0.74996 1.00000
  Sr4 Sr 0.49787 0.49087 0.24996 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Re1 Re 0.50000 0.00000 0.50000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
  O1 O 0.25413 0.72882 0.02365 1.00000
  O2 O 0.75413 0.77118 0.52365 1.00000
  O3 O 0.74587 0.27118 0.97635 1.00000
  O4 O 0.24587 0.22882 0.47635 1.00000
  O5 O 0.27242 0.74446 0.47588 1.00000
  O6 O 0.77242 0.75554 0.97588 1.00000
  O7 O 0.72758 0.25554 0.52412 1.00000
  O8 O 0.22758 0.24446 0.02412 1.00000
  O9 O 0.95387 0.50292 0.24130 1.00000
  O10 O 0.45387 0.99708 0.74130 1.00000
  O11 O 0.04613 0.49708 0.75870 1.00000
  O12 O 0.54613 0.00292 0.25870 1.00000

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