Cs2Nd2PtO6

Alexandria ALEX

Alex-ID: agm004580646 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cs2Nd2PtO6

Alex-ID

agm004580646

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

223.13

Å³

晶胞参数 a

6.0494

晶胞参数 b

6.0494

晶胞参数 c

7.2270

α 角

97.16

β 角

97.16

γ 角

119.46

组成

元素组成（原子分数）

组成信息

化学式

Cs2Nd2PtO6

2.00 · 18.2%

1.00 · 9.1%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.1354

eV/atom

形成能

-2.3308

eV/atom

校正后总能量

-72.7333

原始总能量

-68.5196

电子结构

间接带隙

1.8502

直接带隙

1.8800

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Nd5(PtO6)2 Cs3PtO4 Cs4(PtO2)3 Nd2O3

计算时间

2022-06-24 11:54:40.719712

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: agm004580646).

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 agm004580646
data_agm004580646
_cell_length_a     6.04938
_cell_length_b     6.04938
_cell_length_c     7.22699
_cell_angle_alpha  97.16105
_cell_angle_beta   97.16105
_cell_angle_gamma  119.45720
_cell_volume       223.12986
_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
  Cs1 Cs 0.83598 0.16402 0.00000 1.00000
  Cs2 Cs 0.16402 0.83598 0.00000 1.00000
  Nd1 Nd 0.33520 0.66480 0.50000 1.00000
  Nd2 Nd 0.66480 0.33520 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.75281 0.75281 0.66061 1.00000
  O2 O 0.04418 0.34649 0.65614 1.00000
  O3 O 0.24719 0.24719 0.33939 1.00000
  O4 O 0.34649 0.04418 0.65614 1.00000
  O5 O 0.95582 0.65351 0.34386 1.00000
  O6 O 0.65351 0.95582 0.34386 1.00000

获取直接链接