导航

HEAS Data Platform · 材料科学计算数据库

Ac3In3Pd8

Alexandria ALEX

Alex-ID: agm008603843 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac3In3Pd8
Alex-ID
agm008603843
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
313.87
ų
晶胞参数 a
8.6409
Å
晶胞参数 b
8.6409
Å
晶胞参数 c
9.6989
Å
α 角
59.90
°
β 角
59.90
°
γ 角
30.49
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3In3Pd8
Ac
3.00 · 21.4%
In
3.00 · 21.4%
Pd
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-0.7406
eV/atom
校正后总能量
-72.5455
eV
原始总能量
-72.5455
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0378
eV
费米能级态密度
6.4326
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

Ac(InPd2)2 Ac3In4Pd7 Ac4InPd12

计算时间

2024-05-15 07:21:23.256265

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: agm008603843).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm008603843
data_agm008603843
_cell_length_a     8.64091
_cell_length_b     8.64091
_cell_length_c     9.69885
_cell_angle_alpha  59.90430
_cell_angle_beta   59.90430
_cell_angle_gamma  30.48575
_cell_volume       313.87077
_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
  Ac1 Ac 0.29836 0.29836 0.64833 1.00000
  Ac2 Ac 0.70164 0.70164 0.35167 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.68089 0.68089 0.99326 1.00000
  In3 In 0.31911 0.31911 0.00674 1.00000
  Pd1 Pd 0.11163 0.11163 0.62582 1.00000
  Pd2 Pd 0.88837 0.88837 0.37418 1.00000
  Pd3 Pd 0.87920 0.87920 0.82397 1.00000
  Pd4 Pd 0.12080 0.12080 0.17603 1.00000
  Pd5 Pd 0.50362 0.50362 0.31323 1.00000
  Pd6 Pd 0.49638 0.49638 0.68677 1.00000
  Pd7 Pd 0.35342 0.35342 0.25181 1.00000
  Pd8 Pd 0.64658 0.64658 0.74819 1.00000
获取直接链接