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AcErGe2Pd5

Alexandria ALEX

Alex-ID: agm064397290 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
AcErGe2Pd5
Alex-ID
agm064397290
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
172.89
ų
晶胞参数 a
4.4471
Å
晶胞参数 b
4.4471
Å
晶胞参数 c
8.7419
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
AcErGe2Pd5
Ac
1.00 · 11.1%
Er
1.00 · 11.1%
Ge
2.00 · 22.2%
Pd
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0159
eV/atom
形成能
-0.8567
eV/atom
校正后总能量
-51.5808
eV
原始总能量
-51.5808
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
2.7616
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_234_spg123

分解产物

Ac2GePd6 Ac(GePd)2 Ac3(GePd)4 Er8GePd24

计算时间

2024-09-26 05:30:20.764047

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: agm064397290).

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 agm064397290
data_agm064397290
_cell_length_a     4.44713
_cell_length_b     4.44713
_cell_length_c     8.74188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.88820
_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 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.15165 1.00000
  Ge2 Ge 0.50000 0.50000 0.84835 1.00000
  Pd1 Pd 0.00000 0.50000 0.28687 1.00000
  Pd2 Pd 0.50000 0.00000 0.28687 1.00000
  Pd3 Pd 0.00000 0.50000 0.71313 1.00000
  Pd4 Pd 0.50000 0.00000 0.71313 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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