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Ac3PtI3

Alexandria ALEX

Alex-ID: agm044139727 · 空间群: P2_1/m (#11)

基础信息

化学式
Ac3PtI3
Alex-ID
agm044139727
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
594.12
ų
晶胞参数 a
10.0068
Å
晶胞参数 b
4.4151
Å
晶胞参数 c
13.4570
Å
α 角
90.00
°
β 角
92.17
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3PtI3
Ac
6.00 · 42.9%
Pt
2.00 · 14.3%
I
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0180
eV/atom
形成能
-1.2755
eV/atom
校正后总能量
-63.9843
eV
原始总能量
-63.9843
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1749
eV
费米能级态密度
9.5566
总磁矩
0.0004
μB

其他信息

原型 ID

AB3C3_119_spg176

分解产物

Ac2PtI Ac AcI3

计算时间

2025-02-26 21:30:38

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: agm044139727).

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 agm044139727
data_agm044139727
_cell_length_a     10.00680
_cell_length_b     4.41508
_cell_length_c     13.45705
_cell_angle_alpha  90.00000
_cell_angle_beta   92.16934
_cell_angle_gamma  90.00000
_cell_volume       594.11789
_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 0.17705 0.25000 0.37428 1.00000
  Ac2 Ac 0.82295 0.75000 0.62572 1.00000
  Ac3 Ac 0.58510 0.25000 0.38996 1.00000
  Ac4 Ac 0.41490 0.75000 0.61004 1.00000
  Ac5 Ac 0.63015 0.25000 0.84902 1.00000
  Ac6 Ac 0.36985 0.75000 0.15098 1.00000
  Pt1 Pt 0.62181 0.25000 0.62480 1.00000
  Pt2 Pt 0.37819 0.75000 0.37520 1.00000
  I1 I 0.11707 0.25000 0.62964 1.00000
  I2 I 0.88293 0.75000 0.37036 1.00000
  I3 I 0.63025 0.25000 0.11333 1.00000
  I4 I 0.36975 0.75000 0.88667 1.00000
  I5 I 0.11037 0.25000 0.11954 1.00000
  I6 I 0.88963 0.75000 0.88046 1.00000
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