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CaAl2IrO8

Alexandria ALEX

Alex-ID: agm004902249 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
CaAl2IrO8
Alex-ID
agm004902249
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
128.32
ų
晶胞参数 a
4.7303
Å
晶胞参数 b
4.3084
Å
晶胞参数 c
6.2971
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.00
°

组成

元素组成（原子分数）
组成信息
化学式
CaAl2IrO8
Ca
1.00 · 8.3%
Al
2.00 · 16.7%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2111
eV/atom
形成能
-2.2371
eV/atom
校正后总能量
-84.8651
eV
原始总能量
-79.2468
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
5.8595
总磁矩
0.0004
μB

其他信息

原型 ID

ABC2D8_967_spg10

分解产物

AlIrO4 CaAl4O7 Ca2Ir2O7 CaO8

计算时间

2023-01-08 23:18:11.554607

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: agm004902249).

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 agm004902249
data_agm004902249
_cell_length_a     4.73030
_cell_length_b     4.30839
_cell_length_c     6.29712
_cell_angle_alpha  89.99645
_cell_angle_beta   89.99848
_cell_angle_gamma  89.00224
_cell_volume       128.31577
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50001 0.50000 0.76322 1.00000
  Al2 Al 0.49999 0.50000 0.23678 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.16476 0.73658 0.21199 1.00000
  O2 O 0.66285 0.73556 0.99999 1.00000
  O3 O 0.83520 0.26338 0.21197 1.00000
  O4 O 0.83524 0.26342 0.78801 1.00000
  O5 O 0.33715 0.26444 0.00001 1.00000
  O6 O 0.16480 0.73662 0.78803 1.00000
  O7 O 0.55963 0.73239 0.49999 1.00000
  O8 O 0.44037 0.26761 0.50001 1.00000
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