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AcAsPd6Au

Alexandria ALEX

Alex-ID: agm005073802 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
AcAsPd6Au
Alex-ID
agm005073802
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
350.90
ų
晶胞参数 a
6.8887
Å
晶胞参数 b
9.0284
Å
晶胞参数 c
8.0046
Å
α 角
124.33
°
β 角
115.49
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
AcAsPd6Au
Ac
2.00 · 11.1%
As
2.00 · 11.1%
Pd
12.00 · 66.7%
Au
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2761
eV/atom
形成能
-0.2702
eV/atom
校正后总能量
-91.2484
eV
原始总能量
-91.2484
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
9.0942
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_128_spg74

分解产物

Ac4Pd12Au AsPd3 AcPd3Au2

计算时间

2022-08-06 07:44:39.791820

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: agm005073802).

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 agm005073802
data_agm005073802
_cell_length_a     6.88870
_cell_length_b     9.02845
_cell_length_c     8.00465
_cell_angle_alpha  124.32943
_cell_angle_beta   115.48621
_cell_angle_gamma  90.00000
_cell_volume       350.90271
_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 0.71583 0.46583 0.43165 1.00000
  Ac2 Ac 0.28417 0.53417 0.56835 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.57035 0.82035 0.14070 1.00000
  Pd2 Pd 0.00703 0.25703 0.01407 1.00000
  Pd3 Pd 0.92425 0.12914 0.24831 1.00000
  Pd4 Pd 0.32406 0.61917 0.24831 1.00000
  Pd5 Pd 0.32406 0.12914 0.24831 1.00000
  Pd6 Pd 0.92425 0.61917 0.24831 1.00000
  Pd7 Pd 0.42965 0.17965 0.85930 1.00000
  Pd8 Pd 0.99297 0.74297 0.98593 1.00000
  Pd9 Pd 0.07575 0.87086 0.75169 1.00000
  Pd10 Pd 0.67594 0.38083 0.75169 1.00000
  Pd11 Pd 0.67594 0.87086 0.75169 1.00000
  Pd12 Pd 0.07575 0.38083 0.75169 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
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