导航

HEAS Data Platform · 材料科学计算数据库

Ac4Pt2I5

Alexandria ALEX

Alex-ID: agm005662602 · 空间群: Immm (#71)

基础信息

化学式
Ac4Pt2I5
Alex-ID
agm005662602
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
587.01
ų
晶胞参数 a
4.3763
Å
晶胞参数 b
9.3742
Å
晶胞参数 c
15.2151
Å
α 角
107.94
°
β 角
98.27
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac4Pt2I5
Ac
4.00 · 36.4%
Pt
2.00 · 18.2%
I
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2134
eV/atom
形成能
-1.1783
eV/atom
校正后总能量
-49.3220
eV
原始总能量
-49.3220
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
5.9775
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_234_spg71

分解产物

Ac2PtI AcPt AcI3

计算时间

2023-06-21 16:23:11.519704

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: agm005662602).

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 agm005662602
data_agm005662602
_cell_length_a     4.37627
_cell_length_b     9.37416
_cell_length_c     15.21513
_cell_angle_alpha  107.94197
_cell_angle_beta   98.26854
_cell_angle_gamma  90.00001
_cell_volume       587.00555
_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 1.00000 0.30305 1.00000 1.00000
  Ac2 Ac 0.64519 0.64519 0.29038 1.00000
  Ac3 Ac 0.00000 0.69695 0.00000 1.00000
  Ac4 Ac 0.35481 0.35481 0.70962 1.00000
  Pt1 Pt 0.45333 0.45333 0.90667 1.00000
  Pt2 Pt 0.54667 0.54667 0.09333 1.00000
  I1 I 0.82573 0.07894 0.65145 1.00000
  I2 I 0.82573 0.57251 0.65145 1.00000
  I3 I 0.17427 0.42749 0.34855 1.00000
  I4 I 0.17427 0.92106 0.34855 1.00000
  I5 I 0.50000 0.00000 0.00000 1.00000
获取直接链接