CaTi4(PdO4)3

Alexandria ALEX

Alex-ID: agm005270696 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式

CaTi4(PdO4)3

Alex-ID

agm005270696

元素数

位点数

空间群

Im-3 (#204)

晶系

cubic

体积

217.05

Å³

晶胞参数 a

6.5573

晶胞参数 b

6.5573

晶胞参数 c

6.5573

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

CaTi4(PdO4)3

1.00 · 5.0%

4.00 · 20.0%

3.00 · 15.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.1086

eV/atom

形成能

-2.5967

eV/atom

校正后总能量

-160.5931

原始总能量

-152.1656

电子结构

间接带隙

0.4551

直接带隙

0.4551

费米能级态密度

-0.1773

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D12_4_spg204

分解产物

CaPd3O4 TiO2

计算时间

2023-05-08 07:10:53.735267

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: agm005270696).

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 agm005270696
data_agm005270696
_cell_length_a     6.55729
_cell_length_b     6.55729
_cell_length_c     6.55729
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       217.04582
_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 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.00000 1.00000
  Ti4 Ti 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
  O1 O 0.82115 0.52692 0.70577 1.00000
  O2 O 0.17885 0.88462 0.70577 1.00000
  O3 O 0.82115 0.11538 0.29423 1.00000
  O4 O 0.17885 0.47308 0.29423 1.00000
  O5 O 0.52692 0.70577 0.82115 1.00000
  O6 O 0.88462 0.70577 0.17885 1.00000
  O7 O 0.11538 0.29423 0.82115 1.00000
  O8 O 0.47308 0.29423 0.17885 1.00000
  O9 O 0.70577 0.82115 0.52692 1.00000
  O10 O 0.70577 0.17885 0.88462 1.00000
  O11 O 0.29423 0.82115 0.11538 1.00000
  O12 O 0.29423 0.17885 0.47308 1.00000

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