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CaCuO3

Alexandria ALEX

Alex-ID: agm002170932 · 空间群: P6_3mc (#186)

基础信息

化学式
CaCuO3
Alex-ID
agm002170932
元素数
3
位点数
10
空间群
P6_3mc (#186)
晶系
hexagonal
体积
117.73
ų
晶胞参数 a
4.9943
Å
晶胞参数 b
5.2174
Å
晶胞参数 c
5.2174
Å
α 角
60.00
°
β 角
90.06
°
γ 角
90.06
°

组成

元素组成(原子分数)
组成信息
化学式
CaCuO3
Ca
2.00 · 20.0%
O
6.00 · 60.0%
Cu
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2713
eV/atom
形成能
-1.6339
eV/atom
校正后总能量
-58.4121
eV
原始总能量
-54.1984
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
4.4202
总磁矩
2.0000
μB

其他信息

原型 ID

ABC3_12_spg194

分解产物

Ca2Cu2O5 CaO8 Ca(CuO2)2

计算时间

2018-06-08 00:59:46

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: agm002170932).

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 agm002170932
data_agm002170932
_cell_length_a     4.99432
_cell_length_b     5.21737
_cell_length_c     5.21737
_cell_angle_alpha  59.99505
_cell_angle_beta   90.05657
_cell_angle_gamma  90.05512
_cell_volume       117.73028
_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 0.67482 0.33343 0.33345 1.00000
  Ca2 Ca 0.17482 0.66677 0.66679 1.00000
  O1 O 0.28165 0.16452 0.67073 1.00000
  O2 O 0.28167 0.67072 0.16470 1.00000
  O3 O 0.78142 0.83525 0.83544 1.00000
  O4 O 0.28236 0.16469 0.16452 1.00000
  O5 O 0.78212 0.32922 0.83523 1.00000
  O6 O 0.78214 0.83540 0.32923 1.00000
  Cu1 Cu 0.02700 0.99998 0.99999 1.00000
  Cu2 Cu 0.52700 0.99998 0.99999 1.00000
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