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Ac12Pt6Rh

Alexandria ALEX

Alex-ID: agm006126643 · 空间群: R-3 (#148)

基础信息

化学式
Ac12Pt6Rh
Alex-ID
agm006126643
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
681.85
ų
晶胞参数 a
8.9262
Å
晶胞参数 b
8.9262
Å
晶胞参数 c
8.9262
Å
α 角
98.99
°
β 角
98.99
°
γ 角
98.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ac12Pt6Rh
Ac
12.00 · 63.2%
Pt
6.00 · 31.6%
Rh
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0692
eV/atom
形成能
-0.7883
eV/atom
校正后总能量
-108.1583
eV
原始总能量
-108.1583
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
19.6539
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_2_spg148

分解产物

Ac7Pt3 Ac3Pt2 Ac2Rh

计算时间

2023-08-26 11:35:31.293929

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: agm006126643).

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 agm006126643
data_agm006126643
_cell_length_a     8.92618
_cell_length_b     8.92618
_cell_length_c     8.92619
_cell_angle_alpha  98.98880
_cell_angle_beta   98.98881
_cell_angle_gamma  98.98880
_cell_volume       681.84865
_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 0.41587 0.17930 0.58119 1.00000
  Ac2 Ac 0.17930 0.58119 0.41587 1.00000
  Ac3 Ac 0.58119 0.41587 0.17930 1.00000
  Ac4 Ac 0.58413 0.82070 0.41881 1.00000
  Ac5 Ac 0.82070 0.41881 0.58413 1.00000
  Ac6 Ac 0.41881 0.58413 0.82070 1.00000
  Ac7 Ac 0.04730 0.91621 0.68028 1.00000
  Ac8 Ac 0.31972 0.95270 0.08379 1.00000
  Ac9 Ac 0.08379 0.31972 0.95270 1.00000
  Ac10 Ac 0.95270 0.08379 0.31972 1.00000
  Ac11 Ac 0.68028 0.04730 0.91621 1.00000
  Ac12 Ac 0.91621 0.68028 0.04730 1.00000
  Pt1 Pt 0.13204 0.31245 0.61679 1.00000
  Pt2 Pt 0.68755 0.38321 0.86796 1.00000
  Pt3 Pt 0.38321 0.86796 0.68755 1.00000
  Pt4 Pt 0.86796 0.68755 0.38321 1.00000
  Pt5 Pt 0.31245 0.61679 0.13204 1.00000
  Pt6 Pt 0.61679 0.13204 0.31245 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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