Ce10P8Pt3O10

Alexandria ALEX

Alex-ID: agm017415065 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Ce10P8Pt3O10

Alex-ID

agm017415065

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

558.71

Å³

晶胞参数 a

8.8469

晶胞参数 b

8.8459

晶胞参数 c

9.4916

α 角

117.77

β 角

117.78

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce10P8Pt3O10

10.00 · 32.3%

8.00 · 25.8%

3.00 · 9.7%

10.00 · 32.3%

能量与稳定性

凸包上方能量

0.0425

eV/atom

形成能

-2.5310

eV/atom

校正后总能量

-248.9236

原始总能量

-241.9007

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

45.3705

总磁矩

7.3019

μB

其他信息

原型 ID

A3B8C10D10_0_spg87

分解产物

Ce7O12 Ce2PO2 P2Pt CePPt

计算时间

2025-02-05 20:37:29

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: agm017415065).

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 agm017415065
data_agm017415065
_cell_length_a     8.84691
_cell_length_b     8.84592
_cell_length_c     9.49163
_cell_angle_alpha  117.76865
_cell_angle_beta   117.77873
_cell_angle_gamma  89.99607
_cell_volume       558.71422
_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
  Ce1 Ce 0.35327 0.35321 0.70655 1.00000
  Ce2 Ce 0.64673 0.64679 0.29345 1.00000
  Ce3 Ce 0.73741 0.12400 0.66632 1.00000
  Ce4 Ce 0.92888 0.54220 0.66629 1.00000
  Ce5 Ce 0.54231 0.73737 0.66633 1.00000
  Ce6 Ce 0.12401 0.92888 0.66634 1.00000
  Ce7 Ce 0.26259 0.87600 0.33368 1.00000
  Ce8 Ce 0.07112 0.45780 0.33371 1.00000
  Ce9 Ce 0.45769 0.26263 0.33367 1.00000
  Ce10 Ce 0.87599 0.07112 0.33366 1.00000
  P1 P 0.12931 0.24765 0.99997 1.00000
  P2 P 0.87069 0.75235 0.00003 1.00000
  P3 P 0.75235 0.12930 0.00001 1.00000
  P4 P 0.24765 0.87070 0.99999 1.00000
  P5 P 0.39431 0.26214 0.99997 1.00000
  P6 P 0.60569 0.73786 0.00003 1.00000
  P7 P 0.73778 0.39424 0.99996 1.00000
  P8 P 0.26222 0.60576 0.00004 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  O1 O 0.36031 0.45673 0.51792 1.00000
  O2 O 0.15759 0.06118 0.51788 1.00000
  O3 O 0.06117 0.36028 0.51788 1.00000
  O4 O 0.45671 0.15758 0.51790 1.00000
  O5 O 0.63969 0.54327 0.48208 1.00000
  O6 O 0.84241 0.93882 0.48212 1.00000
  O7 O 0.93883 0.63972 0.48212 1.00000
  O8 O 0.54329 0.84242 0.48210 1.00000
  O9 O 0.74997 0.24997 0.49994 1.00000
  O10 O 0.25003 0.75003 0.50006 1.00000

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