Pr10As8Pd3O10

Alexandria ALEX

Alex-ID: agm017398496 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Pr10As8Pd3O10

Alex-ID

agm017398496

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

633.55

Å³

晶胞参数 a

9.9343

晶胞参数 b

9.9343

晶胞参数 c

9.9343

α 角

124.98

β 角

124.98

γ 角

81.57

组成

元素组成（原子分数）

组成信息

化学式

Pr10As8Pd3O10

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

-2.4480

eV/atom

校正后总能量

-226.0839

原始总能量

-219.0610

电子结构

间接带隙

0.0000

直接带隙

0.0180

费米能级态密度

11.6944

总磁矩

0.0000

μB

其他信息

原型 ID

A3B8C10D10_0_spg87

分解产物

Pr10As8Pd3O10

计算时间

2024-11-17 06:10:53.603530

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: agm017398496).

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 agm017398496
data_agm017398496
_cell_length_a     9.93434
_cell_length_b     9.93434
_cell_length_c     9.93434
_cell_angle_alpha  124.97841
_cell_angle_beta   124.97841
_cell_angle_gamma  81.57379
_cell_volume       633.55011
_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 0.66097 0.66097 0.00000 1.00000
  Pr2 Pr 0.33903 0.33903 0.00000 1.00000
  Pr3 Pr 0.87841 0.07521 0.60626 1.00000
  Pr4 Pr 0.46895 0.27215 0.39374 1.00000
  Pr5 Pr 0.27215 0.87841 0.80320 1.00000
  Pr6 Pr 0.07521 0.46895 0.19680 1.00000
  Pr7 Pr 0.12159 0.92479 0.39374 1.00000
  Pr8 Pr 0.53105 0.72785 0.60626 1.00000
  Pr9 Pr 0.72785 0.12159 0.19680 1.00000
  Pr10 Pr 0.92479 0.53105 0.80320 1.00000
  As1 As 0.75089 0.12359 0.87448 1.00000
  As2 As 0.24911 0.87641 0.12552 1.00000
  As3 As 0.87641 0.75089 0.62730 1.00000
  As4 As 0.12359 0.24911 0.37270 1.00000
  As5 As 0.73889 0.40453 0.14342 1.00000
  As6 As 0.26111 0.59547 0.85658 1.00000
  As7 As 0.59547 0.73889 0.33436 1.00000
  As8 As 0.40453 0.26111 0.66564 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
  O1 O 0.54773 0.84566 0.90330 1.00000
  O2 O 0.94236 0.64443 0.09670 1.00000
  O3 O 0.64443 0.54773 0.70207 1.00000
  O4 O 0.84566 0.94236 0.29793 1.00000
  O5 O 0.45227 0.15434 0.09670 1.00000
  O6 O 0.05764 0.35557 0.90330 1.00000
  O7 O 0.35557 0.45227 0.29793 1.00000
  O8 O 0.15434 0.05764 0.70207 1.00000
  O9 O 0.75000 0.25000 0.50000 1.00000
  O10 O 0.25000 0.75000 0.50000 1.00000

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