PmPdO4

Alexandria ALEX

Alex-ID: agm003753129 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

PmPdO4

Alex-ID

agm003753129

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

169.75

Å³

晶胞参数 a

6.1671

晶胞参数 b

6.8369

晶胞参数 c

5.6749

α 角

109.59

β 角

104.32

γ 角

119.44

组成

元素组成（原子分数）

组成信息

化学式

PmPdO4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.2226

eV/atom

形成能

-1.9004

eV/atom

校正后总能量

-82.3573

原始总能量

-76.7390

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.2197

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_1454_spg15

分解产物

PdO2 Pm2Pd2O7 PmO8

计算时间

2022-04-18 19:36:13.043584

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: agm003753129).

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

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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 agm003753129
data_agm003753129
_cell_length_a     6.16710
_cell_length_b     6.83689
_cell_length_c     5.67490
_cell_angle_alpha  109.58960
_cell_angle_beta   104.31532
_cell_angle_gamma  119.44345
_cell_volume       169.75277
_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
  Pm1 Pm 0.39356 0.64356 0.28712 1.00000
  Pm2 Pm 0.60644 0.35644 0.71288 1.00000
  Pd1 Pd 0.24623 0.99623 0.99246 1.00000
  Pd2 Pd 0.75377 0.00377 0.00754 1.00000
  O1 O 0.92032 0.29132 0.93139 1.00000
  O2 O 0.83574 0.82659 0.71010 1.00000
  O3 O 0.51107 0.64008 0.93139 1.00000
  O4 O 0.37436 0.88351 0.71010 1.00000
  O5 O 0.62564 0.11649 0.28990 1.00000
  O6 O 0.48893 0.35992 0.06861 1.00000
  O7 O 0.16426 0.17341 0.28990 1.00000
  O8 O 0.07968 0.70868 0.06861 1.00000

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