Sr3FeBiOsO9

Alexandria ALEX

Alex-ID: agm011078024 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Sr3FeBiOsO9

Alex-ID

agm011078024

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

442.93

Å³

晶胞参数 a

5.8393

晶胞参数 b

5.8393

晶胞参数 c

14.9541

α 角

89.55

β 角

90.45

γ 角

60.32

组成

元素组成（原子分数）

组成信息

化学式

Sr3FeBiOsO9

6.00 · 20.0%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0278

eV/atom

形成能

-2.3258

eV/atom

校正后总能量

-216.3067

原始总能量

-198.1995

电子结构

间接带隙

0.0000

直接带隙

0.0583

费米能级态密度

10.4275

总磁矩

14.0056

μB

其他信息

原型 ID

ABCD3E9_15_spg186

分解产物

Sr2FeOsO6 Sr3Fe2OsO9 Sr(BiO2)2 Sr5FeOs3O16 Sr11(OsO6)4

计算时间

2024-12-29 11:11:05

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: agm011078024).

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 agm011078024
data_agm011078024
_cell_length_a     5.83933
_cell_length_b     5.83933
_cell_length_c     14.95410
_cell_angle_alpha  89.54520
_cell_angle_beta   90.45480
_cell_angle_gamma  60.31523
_cell_volume       442.92855
_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 0.67516 0.65908 0.60871 1.00000
  Sr2 Sr 0.61114 0.69505 0.88301 1.00000
  Sr3 Sr 0.30495 0.38886 0.38301 1.00000
  Sr4 Sr 0.34092 0.32484 0.10871 1.00000
  Sr5 Sr 0.00175 0.00921 0.74884 1.00000
  Sr6 Sr 0.99079 0.99825 0.24884 1.00000
  Fe1 Fe 0.65661 0.71357 0.35610 1.00000
  Fe2 Fe 0.28643 0.34339 0.85610 1.00000
  Bi1 Bi 0.99057 0.03078 0.49396 1.00000
  Bi2 Bi 0.96922 0.00943 0.99396 1.00000
  Os1 Os 0.68761 0.63296 0.16138 1.00000
  Os2 Os 0.36704 0.31239 0.66138 1.00000
  O1 O 0.29144 0.53550 0.56101 1.00000
  O2 O 0.55437 0.15608 0.95157 1.00000
  O3 O 0.84392 0.44563 0.45157 1.00000
  O4 O 0.46450 0.70856 0.06101 1.00000
  O5 O 0.71663 0.06111 0.61502 1.00000
  O6 O 0.15847 0.70647 0.88655 1.00000
  O7 O 0.29353 0.84153 0.38655 1.00000
  O8 O 0.93889 0.28337 0.11502 1.00000
  O9 O 0.22844 0.09575 0.61222 1.00000
  O10 O 0.01418 0.26924 0.89216 1.00000
  O11 O 0.73076 0.98582 0.39216 1.00000
  O12 O 0.90425 0.77156 0.11222 1.00000
  O13 O 0.52990 0.47195 0.73451 1.00000
  O14 O 0.52805 0.47010 0.23451 1.00000
  O15 O 0.46866 0.05316 0.76972 1.00000
  O16 O 0.04302 0.52099 0.72545 1.00000
  O17 O 0.47901 0.95698 0.22545 1.00000
  O18 O 0.94684 0.53134 0.26972 1.00000

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