LiAc2(PPd4)3

Alexandria ALEX

Alex-ID: agm004503003 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

LiAc2(PPd4)3

Alex-ID

agm004503003

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

354.69

Å³

晶胞参数 a

7.4095

晶胞参数 b

7.4095

晶胞参数 c

7.4095

α 角

71.42

β 角

71.42

γ 角

71.42

组成

元素组成（原子分数）

组成信息

化学式

LiAc2(PPd4)3

1.00 · 5.6%

2.00 · 11.1%

3.00 · 16.7%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.2062

eV/atom

形成能

-0.4845

eV/atom

校正后总能量

-97.3950

原始总能量

-97.3950

电子结构

间接带隙

0.0000

直接带隙

0.1554

费米能级态密度

4.3751

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D12_99_spg166

分解产物

AcPPd3 Ac2(P2Pd7)3 Li2PPd5 Ac4Pd13

计算时间

2022-06-20 09:04:37.700191

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: agm004503003).

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 agm004503003
data_agm004503003
_cell_length_a     7.40955
_cell_length_b     7.40955
_cell_length_c     7.40955
_cell_angle_alpha  71.42441
_cell_angle_beta   71.42441
_cell_angle_gamma  71.42441
_cell_volume       354.68661
_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 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.61436 0.61436 0.61436 1.00000
  Ac2 Ac 0.38564 0.38564 0.38564 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.29515 0.29515 0.87554 1.00000
  Pd2 Pd 0.86318 0.86318 0.36344 1.00000
  Pd3 Pd 0.36344 0.86318 0.86318 1.00000
  Pd4 Pd 0.87554 0.29515 0.29515 1.00000
  Pd5 Pd 0.86318 0.36344 0.86318 1.00000
  Pd6 Pd 0.29515 0.87554 0.29515 1.00000
  Pd7 Pd 0.70485 0.70485 0.12446 1.00000
  Pd8 Pd 0.13682 0.13682 0.63656 1.00000
  Pd9 Pd 0.63656 0.13682 0.13682 1.00000
  Pd10 Pd 0.12446 0.70485 0.70485 1.00000
  Pd11 Pd 0.13682 0.63656 0.13682 1.00000
  Pd12 Pd 0.70485 0.12446 0.70485 1.00000

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