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Ac3(ScPd)4

Alexandria ALEX

Alex-ID: agm009097010 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ac3(ScPd)4
Alex-ID
agm009097010
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
278.45
ų
晶胞参数 a
9.0714
Å
晶胞参数 b
9.0714
Å
晶胞参数 c
9.0714
Å
α 角
151.01
°
β 角
129.15
°
γ 角
59.60
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3(ScPd)4
Ac
3.00 · 27.3%
Sc
4.00 · 36.4%
Pd
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0815
eV/atom
形成能
-0.5771
eV/atom
校正后总能量
-64.7714
eV
原始总能量
-64.7714
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
11.4028
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_134_spg2

分解产物

Sc2Pd Ac7Pd3 ScPd

计算时间

2024-03-07 21:41:53.021110

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: agm009097010).

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 agm009097010
data_agm009097010
_cell_length_a     9.07142
_cell_length_b     9.07142
_cell_length_c     9.07142
_cell_angle_alpha  151.01007
_cell_angle_beta   129.14882
_cell_angle_gamma  59.59947
_cell_volume       278.44655
_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 0.38951 0.38951 0.00000 1.00000
  Ac2 Ac 0.61049 0.61049 0.00000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.97894 0.18098 0.79796 1.00000
  Sc2 Sc 0.61698 0.81902 0.79796 1.00000
  Sc3 Sc 0.02106 0.81902 0.20204 1.00000
  Sc4 Sc 0.38302 0.18098 0.20204 1.00000
  Pd1 Pd 0.78717 0.28717 0.50000 1.00000
  Pd2 Pd 0.21283 0.71283 0.50000 1.00000
  Pd3 Pd 0.29902 0.00000 0.29902 1.00000
  Pd4 Pd 0.70098 0.00000 0.70098 1.00000
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