Sm2FeOsO7

Alexandria ALEX

Alex-ID: agm021820132 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

Sm2FeOsO7

Alex-ID

agm021820132

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

282.16

Å³

晶胞参数 a

7.3651

晶胞参数 b

7.3651

晶胞参数 c

7.3651

α 角

120.22

β 角

119.94

γ 角

89.86

组成

元素组成（原子分数）

组成信息

化学式

Sm2FeOsO7

4.00 · 18.2%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0171

eV/atom

形成能

-2.6605

eV/atom

校正后总能量

-186.2248

原始总能量

-170.9268

电子结构

间接带隙

0.0000

直接带隙

0.0822

费米能级态密度

5.0049

总磁矩

15.7994

μB

其他信息

原型 ID

ABC2D7_42_spg74

分解产物

SmOsO4 SmFeO3

计算时间

2025-02-21 18:27:40

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: agm021820132).

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 agm021820132
data_agm021820132
_cell_length_a     7.36511
_cell_length_b     7.36511
_cell_length_c     7.36511
_cell_angle_alpha  120.21544
_cell_angle_beta   119.94365
_cell_angle_gamma  89.86244
_cell_volume       282.16042
_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
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Sm4 Sm 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82550 0.07550 0.75000 1.00000
  O2 O 0.41343 0.66343 0.75000 1.00000
  O3 O 0.83853 0.67492 0.76228 1.00000
  O4 O 0.41264 0.07625 0.73772 1.00000
  O5 O 0.83853 0.07625 0.16361 1.00000
  O6 O 0.41264 0.67492 0.33639 1.00000
  O7 O 0.17450 0.92450 0.25000 1.00000
  O8 O 0.58657 0.33657 0.25000 1.00000
  O9 O 0.16147 0.32508 0.23772 1.00000
  O10 O 0.58736 0.92375 0.26228 1.00000
  O11 O 0.16147 0.92375 0.83639 1.00000
  O12 O 0.58736 0.32508 0.66361 1.00000
  O13 O 0.87711 0.62711 0.25000 1.00000
  O14 O 0.12289 0.37289 0.75000 1.00000

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