导航

HEAS Data Platform · 材料科学计算数据库

BaSrHfRuO6

Alexandria ALEX

Alex-ID: agm011664547 · 空间群: P1 (#1)

基础信息

化学式
BaSrHfRuO6
Alex-ID
agm011664547
元素数
5
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
136.74
ų
晶胞参数 a
5.7820
Å
晶胞参数 b
5.7818
Å
晶胞参数 c
5.7828
Å
α 角
119.99
°
β 角
120.00
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
BaSrHfRuO6
Ba
1.00 · 10.0%
Sr
1.00 · 10.0%
Hf
1.00 · 10.0%
Ru
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0258
eV/atom
形成能
-2.9750
eV/atom
校正后总能量
-82.3412
eV
原始总能量
-78.1275
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
2.1648
总磁矩
2.0093
μB

其他信息

原型 ID

ABCDE6_2_spg8

分解产物

BaRuO3 SrHfO3

计算时间

2024-12-29 00:16:38

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: agm011664547).

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 agm011664547
data_agm011664547
_cell_length_a     5.78204
_cell_length_b     5.78179
_cell_length_c     5.78278
_cell_angle_alpha  119.98524
_cell_angle_beta   120.00101
_cell_angle_gamma  89.99241
_cell_volume       136.73629
_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 0.74997 0.25000 0.50000 1.00000
  Sr1 Sr 0.24997 0.75026 0.50009 1.00000
  Hf1 Hf 0.50000 0.49999 0.99999 1.00000
  Ru1 Ru 0.00000 0.99999 0.99999 1.00000
  O1 O 0.75756 0.75540 0.50680 1.00000
  O2 O 0.74551 0.23868 0.99643 1.00000
  O3 O 0.24427 0.25763 0.00854 1.00000
  O4 O 0.75721 0.74653 0.99711 1.00000
  O5 O 0.25150 0.75826 0.99789 1.00000
  O6 O 0.24400 0.24327 0.49314 1.00000
获取直接链接