导航

HEAS Data Platform · 材料科学计算数据库

BiH2IrO6

Alexandria ALEX

Alex-ID: agm004971663 · 空间群: P1 (#1)

基础信息

化学式
BiH2IrO6
Alex-ID
agm004971663
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
112.57
ų
晶胞参数 a
5.2410
Å
晶胞参数 b
5.0346
Å
晶胞参数 c
5.8059
Å
α 角
88.48
°
β 角
116.96
°
γ 角
121.07
°

组成

元素组成(原子分数)
组成信息
化学式
BiH2IrO6
Bi
1.00 · 10.0%
H
2.00 · 20.0%
Ir
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0675
eV/atom
形成能
-1.2166
eV/atom
校正后总能量
-61.1362
eV
原始总能量
-56.9225
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
5.7893
总磁矩
0.6560
μB

其他信息

原型 ID

ABC2D6_1007_spg1

分解产物

BiIrO4 IrO3 H2O BiO4

计算时间

2022-07-23 11:08:59.128102

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: agm004971663).

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 agm004971663
data_agm004971663
_cell_length_a     5.24101
_cell_length_b     5.03460
_cell_length_c     5.80590
_cell_angle_alpha  88.47568
_cell_angle_beta   116.95513
_cell_angle_gamma  121.06757
_cell_volume       112.57177
_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
  Bi1 Bi 0.01653 0.49720 0.48763 1.00000
  H1 H 0.42636 0.83749 0.17219 1.00000
  H2 H 0.66973 0.35963 0.77740 1.00000
  Ir1 Ir 0.97557 0.98516 0.98366 1.00000
  O1 O 0.55153 0.95363 0.77769 1.00000
  O2 O 0.43378 0.02737 0.22491 1.00000
  O3 O 0.79313 0.71607 0.17395 1.00000
  O4 O 0.18203 0.36979 0.22077 1.00000
  O5 O 0.79323 0.56721 0.73542 1.00000
  O6 O 0.12369 0.16411 0.74891 1.00000
获取直接链接