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CaTi2PtO8

Alexandria ALEX

Alex-ID: agm004898684 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
CaTi2PtO8
Alex-ID
agm004898684
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
142.71
ų
晶胞参数 a
4.7744
Å
晶胞参数 b
4.7131
Å
晶胞参数 c
6.3461
Å
α 角
90.02
°
β 角
90.02
°
γ 角
87.96
°

组成

元素组成（原子分数）
组成信息
化学式
CaTi2PtO8
Ca
1.00 · 8.3%
Ti
2.00 · 16.7%
Pt
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1439
eV/atom
形成能
-2.5090
eV/atom
校正后总能量
-93.6537
eV
原始总能量
-88.0354
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
4.2888
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

Ca2Pt3O8 TiO2 PtO4 Ca2Ti3O8

计算时间

2023-01-01 22:23:21.870233

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: agm004898684).

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 agm004898684
data_agm004898684
_cell_length_a     4.77440
_cell_length_b     4.71311
_cell_length_c     6.34609
_cell_angle_alpha  90.02102
_cell_angle_beta   90.01881
_cell_angle_gamma  87.96164
_cell_volume       142.71114
_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
  Ti1 Ti 0.49994 0.49995 0.73485 1.00000
  Ti2 Ti 0.50006 0.50005 0.26515 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20731 0.77635 0.21591 1.00000
  O2 O 0.70191 0.71838 0.00005 1.00000
  O3 O 0.79302 0.22398 0.21593 1.00000
  O4 O 0.79269 0.22365 0.78409 1.00000
  O5 O 0.29809 0.28162 0.99995 1.00000
  O6 O 0.20698 0.77602 0.78407 1.00000
  O7 O 0.66623 0.68344 0.50014 1.00000
  O8 O 0.33377 0.31656 0.49986 1.00000
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