Li2PdO3

Alexandria ALEX

Alex-ID: agm005690329 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Li2PdO3

Alex-ID

agm005690329

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

227.14

Å³

晶胞参数 a

5.1849

晶胞参数 b

5.1849

晶胞参数 c

9.4667

α 角

100.40

β 角

100.40

γ 角

109.91

组成

元素组成（原子分数）

组成信息

化学式

Li2PdO3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6262

eV/atom

校正后总能量

-134.6090

原始总能量

-126.1815

电子结构

间接带隙

1.4974

直接带隙

1.6081

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Li2PdO3

计算时间

2023-08-22 07:45:05.768814

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: agm005690329).

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 agm005690329
data_agm005690329
_cell_length_a     5.18487
_cell_length_b     5.18487
_cell_length_c     9.46666
_cell_angle_alpha  100.40363
_cell_angle_beta   100.40363
_cell_angle_gamma  109.91226
_cell_volume       227.13567
_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
  Li1 Li 0.00045 0.50045 0.00089 1.00000
  Li2 Li 0.41757 0.41757 0.83515 1.00000
  Li3 Li 0.83243 0.33243 0.66485 1.00000
  Li4 Li 0.24955 0.24955 0.49911 1.00000
  Li5 Li 0.75045 0.75045 0.50089 1.00000
  Li6 Li 0.66757 0.16757 0.33515 1.00000
  Li7 Li 0.58243 0.58243 0.16485 1.00000
  Li8 Li 0.49955 0.99955 0.99911 1.00000
  Pd1 Pd 0.91679 0.91679 0.83357 1.00000
  Pd2 Pd 0.33321 0.83321 0.66643 1.00000
  Pd3 Pd 0.16679 0.66679 0.33357 1.00000
  Pd4 Pd 0.08321 0.08321 0.16643 1.00000
  O1 O 0.16074 0.68008 0.82620 1.00000
  O2 O 0.66546 0.14612 0.82620 1.00000
  O3 O 0.08926 0.06992 0.67380 1.00000
  O4 O 0.58454 0.60388 0.67380 1.00000
  O5 O 0.01522 0.51522 0.50000 1.00000
  O6 O 0.48478 0.98478 0.50000 1.00000
  O7 O 0.39612 0.41546 0.32620 1.00000
  O8 O 0.93008 0.91074 0.32620 1.00000
  O9 O 0.85388 0.33454 0.17380 1.00000
  O10 O 0.31992 0.83926 0.17380 1.00000
  O11 O 0.23478 0.23478 0.00000 1.00000
  O12 O 0.76522 0.76522 1.00000 1.00000

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