导航

HEAS Data Platform · 材料科学计算数据库

Ac2InPd5Rh2

Alexandria ALEX

Alex-ID: agm005143597 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ac2InPd5Rh2
Alex-ID
agm005143597
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
400.50
ų
晶胞参数 a
4.1724
Å
晶胞参数 b
9.7973
Å
晶胞参数 c
9.7973
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
Ac2InPd5Rh2
Ac
4.00 · 20.0%
In
2.00 · 10.0%
Pd
10.00 · 50.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1013
eV/atom
形成能
-0.5609
eV/atom
校正后总能量
-114.5250
eV
原始总能量
-114.5250
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
16.3390
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

Ac4InPd12 AcRh3 InRh Rh

计算时间

2022-07-15 02:49:33.916712

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: agm005143597).

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 agm005143597
data_agm005143597
_cell_length_a     4.17239
_cell_length_b     9.79732
_cell_length_c     9.79732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.49755
_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 0.00000 0.66935 0.16935 1.00000
  Ac2 Ac 0.00000 0.33065 0.83065 1.00000
  Ac3 Ac 0.00000 0.16935 0.33065 1.00000
  Ac4 Ac 0.00000 0.83065 0.66935 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.19850 0.06750 1.00000
  Pd2 Pd 0.50000 0.80150 0.93250 1.00000
  Pd3 Pd 0.50000 0.06750 0.80150 1.00000
  Pd4 Pd 0.50000 0.69850 0.43250 1.00000
  Pd5 Pd 0.50000 0.93250 0.19850 1.00000
  Pd6 Pd 0.50000 0.30150 0.56750 1.00000
  Pd7 Pd 0.50000 0.56750 0.69850 1.00000
  Pd8 Pd 0.50000 0.43250 0.30150 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.12859 0.62859 1.00000
  Rh2 Rh 0.00000 0.87141 0.37141 1.00000
  Rh3 Rh 0.00000 0.62859 0.87141 1.00000
  Rh4 Rh 0.00000 0.37141 0.12859 1.00000
获取直接链接