导航

HEAS Data Platform · 材料科学计算数据库

AgBi2OsO6

Alexandria ALEX

Alex-ID: agm004950002 · 空间群: R3 (#146)

基础信息

化学式
AgBi2OsO6
Alex-ID
agm004950002
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
150.38
ų
晶胞参数 a
5.8937
Å
晶胞参数 b
5.8937
Å
晶胞参数 c
6.0479
Å
α 角
60.83
°
β 角
60.83
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
AgBi2OsO6
Ag
1.00 · 10.0%
Bi
2.00 · 20.0%
Os
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1086
eV/atom
形成能
-1.3265
eV/atom
校正后总能量
-64.8574
eV
原始总能量
-60.6437
eV

电子结构

间接带隙
0.0403
eV
直接带隙
0.1747
eV
费米能级态密度
2.5021
总磁矩
2.9502
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Bi2OsO6 Ag

计算时间

2022-07-29 05:04:07.800378

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: agm004950002).

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 agm004950002
data_agm004950002
_cell_length_a     5.89369
_cell_length_b     5.89373
_cell_length_c     6.04795
_cell_angle_alpha  60.83267
_cell_angle_beta   60.83451
_cell_angle_gamma  59.99152
_cell_volume       150.38356
_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
  Ag1 Ag 0.77705 0.77712 0.66869 1.00000
  Bi1 Bi 0.53249 0.53251 0.40251 1.00000
  Bi2 Bi 0.01614 0.01616 0.95157 1.00000
  Os1 Os 0.32462 0.32460 0.02617 1.00000
  O1 O 0.56517 0.21974 0.22602 1.00000
  O2 O 0.21976 0.98905 0.22605 1.00000
  O3 O 0.98905 0.56521 0.22600 1.00000
  O4 O 0.40757 0.67530 0.76269 1.00000
  O5 O 0.67536 0.15432 0.76277 1.00000
  O6 O 0.15440 0.40758 0.76273 1.00000
获取直接链接