Fe2BiOsO8

Alexandria ALEX

Alex-ID: agm004905798 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Fe2BiOsO8

Alex-ID

agm004905798

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

144.01

Å³

晶胞参数 a

4.7152

晶胞参数 b

4.7120

晶胞参数 c

6.4818

α 角

90.00

β 角

90.00

γ 角

90.03

组成

元素组成（原子分数）

组成信息

化学式

Fe2BiOsO8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0516

eV/atom

形成能

-1.6275

eV/atom

校正后总能量

-91.2316

原始总能量

-80.1473

电子结构

间接带隙

0.0000

直接带隙

0.0124

费米能级态密度

2.8676

总磁矩

9.0341

μB

其他信息

原型 ID

ABC2D8_894_spg65

分解产物

Bi2OsO6 Fe2O3 OsO4

计算时间

2023-01-09 01:15:16.699949

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: agm004905798).

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 agm004905798
data_agm004905798
_cell_length_a     4.71517
_cell_length_b     4.71199
_cell_length_c     6.48180
_cell_angle_alpha  89.99987
_cell_angle_beta   89.99989
_cell_angle_gamma  90.02779
_cell_volume       144.01155
_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
  Fe1 Fe 0.50000 0.50000 0.75183 1.00000
  Fe2 Fe 0.50000 0.50000 0.24817 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19788 0.80115 0.21919 1.00000
  O2 O 0.71231 0.71310 1.00000 1.00000
  O3 O 0.80211 0.19885 0.21919 1.00000
  O4 O 0.80212 0.19885 0.78081 1.00000
  O5 O 0.28769 0.28690 0.00000 1.00000
  O6 O 0.19789 0.80115 0.78081 1.00000
  O7 O 0.67588 0.67695 0.50000 1.00000
  O8 O 0.32412 0.32305 0.50000 1.00000

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