导航

HEAS Data Platform · 材料科学计算数据库

Ba2InAg2Pd5

Alexandria ALEX

Alex-ID: agm005139863 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ba2InAg2Pd5
Alex-ID
agm005139863
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
437.59
ų
晶胞参数 a
3.8652
Å
晶胞参数 b
10.6401
Å
晶胞参数 c
10.6401
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2InAg2Pd5
Ba
4.00 · 20.0%
In
2.00 · 10.0%
Ag
4.00 · 20.0%
Pd
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1209
eV/atom
形成能
-0.3406
eV/atom
校正后总能量
-83.3756
eV
原始总能量
-83.3756
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.6697
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

BaAg3Pd2 Ba3Ag2Pd7 BaInPd2 InPd2

计算时间

2022-07-15 02:25:27.998056

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: agm005139863).

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 agm005139863
data_agm005139863
_cell_length_a     3.86522
_cell_length_b     10.64011
_cell_length_c     10.64011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.58876
_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
  Ba1 Ba 0.00000 0.67299 0.17299 1.00000
  Ba2 Ba 0.00000 0.32701 0.82701 1.00000
  Ba3 Ba 0.00000 0.17299 0.32701 1.00000
  Ba4 Ba 0.00000 0.82701 0.67299 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.12813 0.62813 1.00000
  Ag2 Ag 0.00000 0.87187 0.37187 1.00000
  Ag3 Ag 0.00000 0.62813 0.87187 1.00000
  Ag4 Ag 0.00000 0.37187 0.12813 1.00000
  Pd1 Pd 0.50000 0.19147 0.05393 1.00000
  Pd2 Pd 0.50000 0.80853 0.94607 1.00000
  Pd3 Pd 0.50000 0.05393 0.80853 1.00000
  Pd4 Pd 0.50000 0.69147 0.44607 1.00000
  Pd5 Pd 0.50000 0.94607 0.19147 1.00000
  Pd6 Pd 0.50000 0.30853 0.55393 1.00000
  Pd7 Pd 0.50000 0.55393 0.69147 1.00000
  Pd8 Pd 0.50000 0.44607 0.30853 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
获取直接链接