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AcAlPt3

Alexandria ALEX

Alex-ID: agm005806489 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
AcAlPt3
Alex-ID
agm005806489
元素数
3
位点数
20
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
421.45
ų
晶胞参数 a
6.2950
Å
晶胞参数 b
6.2950
Å
晶胞参数 c
12.2806
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
AcAlPt3
Ac
4.00 · 20.0%
Al
4.00 · 20.0%
Pt
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1299
eV/atom
形成能
-0.9085
eV/atom
校正后总能量
-122.6425
eV
原始总能量
-122.6425
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1215
eV
费米能级态密度
7.4366
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4966_spg194

分解产物

AcAlPt2 AcAlPt4

计算时间

2023-07-02 19:20:10.897809

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: agm005806489).

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 agm005806489
data_agm005806489
_cell_length_a     6.29505
_cell_length_b     6.29505
_cell_length_c     12.28061
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       421.45267
_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 0.33333 0.66667 0.25000 1.00000
  Ac2 Ac 0.66667 0.33333 0.75000 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.66667 0.33333 0.14081 1.00000
  Al2 Al 0.33333 0.66667 0.64081 1.00000
  Al3 Al 0.33333 0.66667 0.85919 1.00000
  Al4 Al 0.66667 0.33333 0.35919 1.00000
  Pt1 Pt 0.14220 0.28440 0.75000 1.00000
  Pt2 Pt 0.28441 0.14220 0.25000 1.00000
  Pt3 Pt 0.85780 0.14220 0.25000 1.00000
  Pt4 Pt 0.14220 0.85780 0.75000 1.00000
  Pt5 Pt 0.71559 0.85780 0.75000 1.00000
  Pt6 Pt 0.85780 0.71560 0.25000 1.00000
  Pt7 Pt 0.50000 0.50000 0.50000 1.00000
  Pt8 Pt 0.50000 0.00000 0.00000 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
  Pt11 Pt 0.00000 0.50000 0.50000 1.00000
  Pt12 Pt 0.00000 0.50000 0.00000 1.00000
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