Ac2IrRhO8

Alexandria ALEX

Alex-ID: agm004902129 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ac2IrRhO8

Alex-ID

agm004902129

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

182.10

Å³

晶胞参数 a

6.2982

晶胞参数 b

5.1425

晶胞参数 c

6.2800

α 角

104.70

β 角

76.32

γ 角

110.24

组成

元素组成（原子分数）

组成信息

化学式

Ac2IrRhO8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0438

eV/atom

形成能

-2.2992

eV/atom

校正后总能量

-91.6850

原始总能量

-86.0667

电子结构

间接带隙

0.0000

直接带隙

0.0204

费米能级态密度

5.9483

总磁矩

-0.0855

μB

其他信息

原型 ID

ABC2D8_948_spg2

分解产物

Ac2IrO6 RhO2

计算时间

2023-01-06 03:13:54.684894

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: agm004902129).

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

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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 agm004902129
data_agm004902129
_cell_length_a     6.29819
_cell_length_b     5.14247
_cell_length_c     6.28003
_cell_angle_alpha  104.70011
_cell_angle_beta   76.32198
_cell_angle_gamma  110.23919
_cell_volume       182.09992
_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
  Ac1 Ac 0.65147 0.37267 0.68272 1.00000
  Ac2 Ac 0.34853 0.62733 0.31728 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.05973 0.78686 0.18611 1.00000
  O2 O 0.68914 0.76712 0.02393 1.00000
  O3 O 0.94828 0.23386 0.31014 1.00000
  O4 O 0.94027 0.21314 0.81389 1.00000
  O5 O 0.31086 0.23288 0.97607 1.00000
  O6 O 0.05172 0.76614 0.68986 1.00000
  O7 O 0.65673 0.80870 0.54608 1.00000
  O8 O 0.34327 0.19130 0.45392 1.00000

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