Pr10Sb8Pd3O10

Alexandria ALEX

Alex-ID: agm017397288 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Pr10Sb8Pd3O10

Alex-ID

agm017397288

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

701.01

Å³

晶胞参数 a

9.5204

晶胞参数 b

9.5209

晶胞参数 c

10.2501

α 角

117.61

β 角

117.69

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr10Sb8Pd3O10

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

0.0000

eV/atom

形成能

-2.3952

eV/atom

校正后总能量

-220.1845

原始总能量

-213.1616

电子结构

间接带隙

0.0000

直接带隙

0.0282

费米能级态密度

7.8680

总磁矩

0.0000

μB

其他信息

原型 ID

A3B8C10D10_0_spg87

分解产物

Pr2SbO2 Pr3Sb5Pd6 Sb2Pd Pr2O3

计算时间

2024-12-03 14:18:58

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: agm017397288).

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 agm017397288
data_agm017397288
_cell_length_a     9.52038
_cell_length_b     9.52087
_cell_length_c     10.25010
_cell_angle_alpha  117.61258
_cell_angle_beta   117.68748
_cell_angle_gamma  89.99961
_cell_volume       701.00692
_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
  Pr1 Pr 0.32619 0.32609 0.65233 1.00000
  Pr2 Pr 0.67381 0.67391 0.34767 1.00000
  Pr3 Pr 0.72201 0.11827 0.64211 1.00000
  Pr4 Pr 0.92034 0.52353 0.64231 1.00000
  Pr5 Pr 0.52365 0.72183 0.64211 1.00000
  Pr6 Pr 0.11857 0.92014 0.64229 1.00000
  Pr7 Pr 0.27799 0.88173 0.35789 1.00000
  Pr8 Pr 0.07966 0.47647 0.35769 1.00000
  Pr9 Pr 0.47635 0.27817 0.35789 1.00000
  Pr10 Pr 0.88143 0.07986 0.35771 1.00000
  Sb1 Sb 0.11675 0.24890 0.99956 1.00000
  Sb2 Sb 0.88325 0.75110 0.00044 1.00000
  Sb3 Sb 0.75059 0.11681 0.99942 1.00000
  Sb4 Sb 0.24941 0.88319 0.00058 1.00000
  Sb5 Sb 0.42423 0.26860 0.00033 1.00000
  Sb6 Sb 0.57577 0.73140 0.99967 1.00000
  Sb7 Sb 0.73143 0.42406 0.99986 1.00000
  Sb8 Sb 0.26857 0.57594 0.00014 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  O1 O 0.35262 0.45031 0.50378 1.00000
  O2 O 0.15131 0.05376 0.50415 1.00000
  O3 O 0.05352 0.35268 0.50384 1.00000
  O4 O 0.45039 0.15133 0.50414 1.00000
  O5 O 0.64738 0.54969 0.49622 1.00000
  O6 O 0.84869 0.94624 0.49585 1.00000
  O7 O 0.94648 0.64732 0.49616 1.00000
  O8 O 0.54961 0.84867 0.49586 1.00000
  O9 O 0.75009 0.25000 0.50003 1.00000
  O10 O 0.24991 0.75000 0.49997 1.00000

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