CaCuP2O7

Alexandria ALEX

Alex-ID: agm013204835 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

CaCuP2O7

Alex-ID

agm013204835

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

277.60

Å³

晶胞参数 a

8.0246

晶胞参数 b

8.0246

晶胞参数 c

8.0246

α 角

137.07

β 角

126.40

γ 角

70.99

组成

元素组成（原子分数）

组成信息

化学式

CaCuP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0144

eV/atom

形成能

-2.6095

eV/atom

校正后总能量

-160.7864

原始总能量

-150.9543

电子结构

间接带隙

0.4399

直接带隙

0.5257

费米能级态密度

-0.1558

总磁矩

2.0040

μB

其他信息

原型 ID

ABC2D7_380_spg74

分解产物

CaCuP2O7

计算时间

2024-12-23 05:07:43

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: agm013204835).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm013204835
data_agm013204835
_cell_length_a     8.02459
_cell_length_b     8.02459
_cell_length_c     8.02459
_cell_angle_alpha  137.07395
_cell_angle_beta   126.40452
_cell_angle_gamma  70.99106
_cell_volume       277.60449
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  P1 P 0.91717 0.35870 0.55846 1.00000
  P2 P 0.08283 0.64130 0.44154 1.00000
  P3 P 0.69976 0.14130 0.55846 1.00000
  P4 P 0.30024 0.85870 0.44154 1.00000
  O1 O 0.85803 0.55764 0.30038 1.00000
  O2 O 0.14197 0.44236 0.69962 1.00000
  O3 O 0.24274 0.94236 0.30038 1.00000
  O4 O 0.75726 0.05764 0.69962 1.00000
  O5 O 0.91670 0.25000 0.66670 1.00000
  O6 O 0.08330 0.75000 0.33330 1.00000
  O7 O 0.20369 0.86030 0.78193 1.00000
  O8 O 0.79631 0.13970 0.21807 1.00000
  O9 O 0.42163 0.63970 0.34339 1.00000
  O10 O 0.79631 0.57824 0.65661 1.00000
  O11 O 0.57837 0.36030 0.65661 1.00000
  O12 O 0.20369 0.42176 0.34339 1.00000
  O13 O 0.57837 0.92176 0.21807 1.00000
  O14 O 0.42163 0.07824 0.78193 1.00000

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