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Ac12Ir3Au5

Alexandria ALEX

Alex-ID: agm008564666 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Ac12Ir3Au5
Alex-ID
agm008564666
元素数
3
位点数
20
空间群
P-62m (#189)
晶系
hexagonal
体积
700.12
ų
晶胞参数 a
13.5129
Å
晶胞参数 b
13.5129
Å
晶胞参数 c
4.4273
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
Ac12Ir3Au5
Ac
12.00 · 60.0%
Ir
3.00 · 15.0%
Au
5.00 · 25.0%

能量与稳定性

凸包上方能量
0.0003
eV/atom
形成能
-0.6784
eV/atom
校正后总能量
-105.8388
eV
原始总能量
-105.8388
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
17.1005
总磁矩
0.0001
μB

其他信息

原型 ID

A3B5C12_5_spg189

分解产物

Ac3IrAu Ac7Au3 AcAu

计算时间

2024-05-09 23:35:57.915300

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: agm008564666).

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 agm008564666
data_agm008564666
_cell_length_a     13.51295
_cell_length_b     13.51295
_cell_length_c     4.42735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       700.12341
_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 0.82385 0.82385 0.00000 1.00000
  Ac2 Ac 0.17615 0.00000 0.00000 1.00000
  Ac3 Ac 0.00000 0.17615 0.00000 1.00000
  Ac4 Ac 0.53396 0.53396 0.00000 1.00000
  Ac5 Ac 0.46604 0.00000 0.00000 1.00000
  Ac6 Ac 0.00000 0.46604 0.00000 1.00000
  Ac7 Ac 0.19683 0.74729 0.50000 1.00000
  Ac8 Ac 0.25271 0.44954 0.50000 1.00000
  Ac9 Ac 0.80317 0.55046 0.50000 1.00000
  Ac10 Ac 0.55046 0.80317 0.50000 1.00000
  Ac11 Ac 0.74729 0.19683 0.50000 1.00000
  Ac12 Ac 0.44954 0.25271 0.50000 1.00000
  Ir1 Ir 0.67700 0.67700 0.50000 1.00000
  Ir2 Ir 0.32300 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.32300 0.50000 1.00000
  Au1 Au 0.33333 0.66667 0.00000 1.00000
  Au2 Au 0.66667 0.33333 0.00000 1.00000
  Au3 Au 0.28492 0.28492 0.00000 1.00000
  Au4 Au 0.71508 0.00000 0.00000 1.00000
  Au5 Au 0.00000 0.71508 0.00000 1.00000
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