导航

HEAS Data Platform · 材料科学计算数据库

PtIBr2

Alexandria ALEX

Alex-ID: agm005709082 · 空间群: Cc (#9)

基础信息

化学式
PtIBr2
Alex-ID
agm005709082
元素数
3
位点数
8
空间群
Cc (#9)
晶系
monoclinic
体积
256.12
ų
晶胞参数 a
6.7180
Å
晶胞参数 b
6.8874
Å
晶胞参数 c
6.8874
Å
α 角
63.54
°
β 角
76.59
°
γ 角
103.41
°

组成

元素组成(原子分数)
组成信息
化学式
PtIBr2
Pt
2.00 · 25.0%
I
2.00 · 25.0%
Br
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0730
eV/atom
形成能
-0.1163
eV/atom
校正后总能量
-22.8984
eV
原始总能量
-22.8984
eV

电子结构

间接带隙
0.0630
eV
直接带隙
0.1536
eV
费米能级态密度
4.7347
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8826_spg43

分解产物

Pt3I8 PtBr4 PtBr3

计算时间

2023-07-11 19:57:05.859696

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: agm005709082).

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 agm005709082
data_agm005709082
_cell_length_a     6.71799
_cell_length_b     6.88745
_cell_length_c     6.88745
_cell_angle_alpha  63.54305
_cell_angle_beta   76.58602
_cell_angle_gamma  103.41398
_cell_volume       256.12077
_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
  Pt1 Pt 0.69278 0.77527 0.38854 1.00000
  Pt2 Pt 0.19278 0.61146 0.22473 1.00000
  I1 I 0.87677 0.17630 0.39844 1.00000
  I2 I 0.37677 0.60156 0.82370 1.00000
  Br1 Br 0.91204 0.57961 0.59521 1.00000
  Br2 Br 0.41204 0.40479 0.42039 1.00000
  Br3 Br 0.50111 0.98669 0.15018 1.00000
  Br4 Br 0.00111 0.84982 0.01331 1.00000
获取直接链接