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CaLa2IrO8

Alexandria ALEX

Alex-ID: agm004902253 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
CaLa2IrO8
Alex-ID
agm004902253
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
185.93
ų
晶胞参数 a
4.8912
Å
晶胞参数 b
5.2967
Å
晶胞参数 c
7.1879
Å
α 角
88.26
°
β 角
88.74
°
γ 角
92.33
°

组成

元素组成（原子分数）
组成信息
化学式
CaLa2IrO8
Ca
1.00 · 8.3%
La
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
0.1478
eV/atom
形成能
-2.5239
eV/atom
校正后总能量
-90.6699
eV
原始总能量
-85.0516
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0761
eV
费米能级态密度
4.0195
总磁矩
1.0028
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

CaO8 La2IrO6 Ca3IrO6 LaO2

计算时间

2023-01-01 22:25:27.142641

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: agm004902253).

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 agm004902253
data_agm004902253
_cell_length_a     4.89121
_cell_length_b     5.29667
_cell_length_c     7.18786
_cell_angle_alpha  88.25806
_cell_angle_beta   88.74167
_cell_angle_gamma  92.33003
_cell_volume       185.92646
_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
  La1 La 0.44599 0.46917 0.74794 1.00000
  La2 La 0.55401 0.53083 0.25206 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.11221 0.75941 0.18881 1.00000
  O2 O 0.68353 0.79550 0.96712 1.00000
  O3 O 0.82834 0.16668 0.19951 1.00000
  O4 O 0.88779 0.24059 0.81119 1.00000
  O5 O 0.31647 0.20450 0.03288 1.00000
  O6 O 0.17166 0.83332 0.80049 1.00000
  O7 O 0.66490 0.70730 0.52158 1.00000
  O8 O 0.33510 0.29270 0.47842 1.00000
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