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AcZnGaPd3

Alexandria ALEX

Alex-ID: agm005045751 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
AcZnGaPd3
Alex-ID
agm005045751
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
250.61
ų
晶胞参数 a
5.8985
Å
晶胞参数 b
6.8607
Å
晶胞参数 c
7.0794
Å
α 角
118.98
°
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
AcZnGaPd3
Ac
2.00 · 16.7%
Zn
2.00 · 16.7%
Ga
2.00 · 16.7%
Pd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1752
eV/atom
形成能
-0.5815
eV/atom
校正后总能量
-54.9670
eV
原始总能量
-54.9670
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0629
eV
费米能级态密度
5.7498
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_367_spg63

分解产物

AcZn2Pd3 AcGa2Pd3

计算时间

2022-07-07 20:15:38.423710

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: agm005045751).

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 agm005045751
data_agm005045751
_cell_length_a     5.89845
_cell_length_b     6.86068
_cell_length_c     7.07940
_cell_angle_alpha  118.98315
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.60607
_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 0.75000 0.28503 0.57005 1.00000
  Ac2 Ac 0.25000 0.71497 0.42995 1.00000
  Zn1 Zn 0.25000 0.97318 0.94636 1.00000
  Zn2 Zn 0.75000 0.02682 0.05364 1.00000
  Ga1 Ga 0.25000 0.37936 0.75871 1.00000
  Ga2 Ga 0.75000 0.62064 0.24129 1.00000
  Pd1 Pd 0.25000 0.17884 0.35768 1.00000
  Pd2 Pd 0.00000 0.29208 1.00000 1.00000
  Pd3 Pd 0.50000 0.70792 0.00000 1.00000
  Pd4 Pd 0.50000 0.29208 1.00000 1.00000
  Pd5 Pd 0.00000 0.70792 0.00000 1.00000
  Pd6 Pd 0.75000 0.82116 0.64232 1.00000
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