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Ba3Fe2OsO9

Alexandria ALEX

Alex-ID: agm011653973 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Ba3Fe2OsO9
Alex-ID
agm011653973
元素数
4
位点数
15
空间群
R3m (#160)
晶系
trigonal
体积
208.12
ų
晶胞参数 a
7.9458
Å
晶胞参数 b
7.9458
Å
晶胞参数 c
7.9458
Å
α 角
42.60
°
β 角
42.60
°
γ 角
42.60
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3Fe2OsO9
Ba
3.00 · 20.0%
Fe
2.00 · 13.3%
Os
1.00 · 6.7%
O
9.00 · 60.0%

能量与稳定性

凸包上方能量
0.2529
eV/atom
形成能
-2.1105
eV/atom
校正后总能量
-110.2044
eV
原始总能量
-98.4178
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.6178
总磁矩
2.1718
μB

其他信息

原型 ID

AB2C3D9_5_spg160

分解产物

Ba3Fe2OsO9

计算时间

2024-04-10 11:22:04.738676

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: agm011653973).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm011653973
data_agm011653973
_cell_length_a     7.94582
_cell_length_b     7.94582
_cell_length_c     7.94582
_cell_angle_alpha  42.59511
_cell_angle_beta   42.59511
_cell_angle_gamma  42.59511
_cell_volume       208.12175
_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
  Ba1 Ba 0.98878 0.98878 0.98878 1.00000
  Ba2 Ba 0.21517 0.21517 0.21517 1.00000
  Ba3 Ba 0.78770 0.78770 0.78770 1.00000
  Fe1 Fe 0.61734 0.61734 0.61734 1.00000
  Fe2 Fe 0.50215 0.50215 0.50215 1.00000
  Os1 Os 0.38276 0.38276 0.38276 1.00000
  O1 O 0.70838 0.26091 0.70838 1.00000
  O2 O 0.26091 0.70838 0.70838 1.00000
  O3 O 0.70838 0.70838 0.26091 1.00000
  O4 O 0.29069 0.74260 0.29069 1.00000
  O5 O 0.74260 0.29069 0.29069 1.00000
  O6 O 0.29069 0.29069 0.74260 1.00000
  O7 O 0.00748 0.49849 0.49849 1.00000
  O8 O 0.49849 0.49849 0.00748 1.00000
  O9 O 0.49849 0.00748 0.49849 1.00000
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