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Ac4Pt2Br3

Alexandria ALEX

Alex-ID: agm033663159 · 空间群: P-3m1 (#164)

基础信息

化学式
Ac4Pt2Br3
Alex-ID
agm033663159
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
329.12
ų
晶胞参数 a
4.4249
Å
晶胞参数 b
4.4249
Å
晶胞参数 c
19.4094
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
Ac4Pt2Br3
Ac
4.00 · 44.4%
Pt
2.00 · 22.2%
Br
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0132
eV/atom
形成能
-1.4676
eV/atom
校正后总能量
-46.8368
eV
原始总能量
-46.8368
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
6.2415
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_401_spg12

分解产物

Ac2PtBr AcPt AcBr3

计算时间

2025-01-20 12:19:26

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: agm033663159).

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 agm033663159
data_agm033663159
_cell_length_a     4.42491
_cell_length_b     4.42491
_cell_length_c     19.40936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       329.11769
_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 0.33333 0.66667 0.87020 1.00000
  Ac2 Ac 0.00000 0.00000 0.30322 1.00000
  Ac3 Ac 0.00000 0.00000 0.69678 1.00000
  Ac4 Ac 0.66667 0.33333 0.12980 1.00000
  Pt1 Pt 0.66667 0.33333 0.78792 1.00000
  Pt2 Pt 0.33333 0.66667 0.21208 1.00000
  Br1 Br 0.66667 0.33333 0.40634 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33333 0.66667 0.59366 1.00000
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