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Ac2Sb5Pd3

Alexandria ALEX

Alex-ID: agm003346744 · 空间群: Ibam (#72)

基础信息

化学式
Ac2Sb5Pd3
Alex-ID
agm003346744
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
528.01
ų
晶胞参数 a
6.8630
Å
晶胞参数 b
9.7463
Å
晶胞参数 c
9.7463
Å
α 角
62.75
°
β 角
69.39
°
γ 角
69.39
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Sb5Pd3
Ac
4.00 · 20.0%
Sb
10.00 · 50.0%
Pd
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0926
eV/atom
形成能
-0.7062
eV/atom
校正后总能量
-102.9390
eV
原始总能量
-102.9390
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
12.8791
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_105_spg72

分解产物

Sb2Pd AcSb Ac(SbPd)2

计算时间

2022-02-02 11:35:15.060632

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: agm003346744).

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 agm003346744
data_agm003346744
_cell_length_a     6.86296
_cell_length_b     9.74630
_cell_length_c     9.74630
_cell_angle_alpha  62.75450
_cell_angle_beta   69.38539
_cell_angle_gamma  69.38539
_cell_volume       528.00777
_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 0.12076 0.64087 0.11762 1.00000
  Ac2 Ac 0.62076 0.11762 0.64087 1.00000
  Ac3 Ac 0.87924 0.35913 0.88238 1.00000
  Ac4 Ac 0.37924 0.88238 0.35913 1.00000
  Sb1 Sb 0.39370 0.23130 0.98131 1.00000
  Sb2 Sb 0.89370 0.98131 0.23130 1.00000
  Sb3 Sb 0.60630 0.76870 0.01869 1.00000
  Sb4 Sb 0.10630 0.01869 0.76870 1.00000
  Sb5 Sb 0.51773 0.73227 0.73227 1.00000
  Sb6 Sb 0.48227 0.26773 0.26773 1.00000
  Sb7 Sb 0.75000 0.50000 0.50000 1.00000
  Sb8 Sb 0.25000 0.50000 0.50000 1.00000
  Sb9 Sb 0.98227 0.26773 0.26773 1.00000
  Sb10 Sb 0.01773 0.73227 0.73227 1.00000
  Pd1 Pd 0.38358 0.50062 0.73221 1.00000
  Pd2 Pd 0.88358 0.73221 0.50062 1.00000
  Pd3 Pd 0.61642 0.49938 0.26779 1.00000
  Pd4 Pd 0.11642 0.26779 0.49938 1.00000
  Pd5 Pd 0.25000 0.00000 0.00000 1.00000
  Pd6 Pd 0.75000 0.00000 0.00000 1.00000
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