CaTiP2O7

Alexandria ALEX

Alex-ID: agm005285044 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaTiP2O7

Alex-ID

agm005285044

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

266.67

Å³

晶胞参数 a

6.5978

晶胞参数 b

6.6532

晶胞参数 c

6.6690

α 角

67.82

β 角

81.36

γ 角

81.49

组成

元素组成（原子分数）

组成信息

化学式

CaTiP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1726

eV/atom

形成能

-2.9235

eV/atom

校正后总能量

-175.1649

原始总能量

-165.3328

电子结构

间接带隙

0.3656

直接带隙

0.3866

费米能级态密度

1.4925

总磁矩

4.0381

μB

其他信息

原型 ID

ABC2D7_203_spg2

分解产物

Ca2P2O7 CaTi4(PO4)6 TiO2 P

计算时间

2023-05-09 06:45:03.632537

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: agm005285044).

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 agm005285044
data_agm005285044
_cell_length_a     6.59778
_cell_length_b     6.65319
_cell_length_c     6.66896
_cell_angle_alpha  67.82093
_cell_angle_beta   81.35769
_cell_angle_gamma  81.48951
_cell_volume       266.66920
_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 0.92084 0.27142 0.26063 1.00000
  Ca2 Ca 0.07916 0.72858 0.73937 1.00000
  Ti1 Ti 0.62034 0.08287 0.80355 1.00000
  Ti2 Ti 0.37966 0.91713 0.19645 1.00000
  P1 P 0.11953 0.21500 0.75481 1.00000
  P2 P 0.88047 0.78500 0.24519 1.00000
  P3 P 0.60535 0.64032 0.65754 1.00000
  P4 P 0.39465 0.35968 0.34246 1.00000
  O1 O 0.77702 0.60733 0.46003 1.00000
  O2 O 0.22298 0.39267 0.53997 1.00000
  O3 O 0.96296 0.11182 0.68036 1.00000
  O4 O 0.03704 0.88818 0.31964 1.00000
  O5 O 0.58784 0.23201 0.45316 1.00000
  O6 O 0.41216 0.76799 0.54684 1.00000
  O7 O 0.42599 0.58944 0.19071 1.00000
  O8 O 0.57401 0.41056 0.80929 1.00000
  O9 O 0.97724 0.64981 0.10984 1.00000
  O10 O 0.02276 0.35019 0.89016 1.00000
  O11 O 0.71046 0.96552 0.13893 1.00000
  O12 O 0.28954 0.03448 0.86107 1.00000
  O13 O 0.28858 0.22334 0.25540 1.00000
  O14 O 0.71142 0.77666 0.74460 1.00000

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