导航

HEAS Data Platform · 材料科学计算数据库

Ac8Ir4Pt3

Alexandria ALEX

Alex-ID: agm005698907 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac8Ir4Pt3
Alex-ID
agm005698907
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
466.19
ų
晶胞参数 a
8.6938
Å
晶胞参数 b
8.6909
Å
晶胞参数 c
8.6909
Å
α 角
90.23
°
β 角
119.80
°
γ 角
119.80
°

组成

元素组成（原子分数）
组成信息
化学式
Ac8Ir4Pt3
Ac
8.00 · 53.3%
Ir
4.00 · 26.7%
Pt
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.0350
eV/atom
形成能
-0.7979
eV/atom
校正后总能量
-98.5441
eV
原始总能量
-98.5441
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0211
eV
费米能级态密度
7.3577
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

Ac8IrPt6 Ac8Ir4Pt AcIr

计算时间

2023-06-29 18:11:39.836412

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: agm005698907).

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 agm005698907
data_agm005698907
_cell_length_a     8.69375
_cell_length_b     8.69088
_cell_length_c     8.69088
_cell_angle_alpha  90.22649
_cell_angle_beta   119.80137
_cell_angle_gamma  119.80137
_cell_volume       466.18709
_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 0.47871 0.23538 0.23538 1.00000
  Ac2 Ac 1.00000 0.75901 0.24099 1.00000
  Ac3 Ac 0.99291 0.23949 0.23949 1.00000
  Ac4 Ac 0.50000 0.75359 0.24641 1.00000
  Ac5 Ac 0.50000 0.24641 0.75359 1.00000
  Ac6 Ac 0.00709 0.76051 0.76051 1.00000
  Ac7 Ac 0.00000 0.24099 0.75901 1.00000
  Ac8 Ac 0.52129 0.76462 0.76462 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.00000 1.00000
  Ir4 Ir 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
获取直接链接