Pt2Rh(Se3Br)2

Alexandria ALEX

Alex-ID: agm034646775 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pt2Rh(Se3Br)2

Alex-ID

agm034646775

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

371.89

Å³

晶胞参数 a

6.5651

晶胞参数 b

6.5392

晶胞参数 c

9.9636

α 角

88.06

β 角

93.25

γ 角

119.44

组成

元素组成（原子分数）

组成信息

化学式

Pt2Rh(Se3Br)2

2.00 · 18.2%

1.00 · 9.1%

6.00 · 54.5%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0567

eV/atom

形成能

-0.3066

eV/atom

校正后总能量

-47.1890

原始总能量

-47.1890

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.6825

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_146_spg148

分解产物

Rh2(Se3Br2)3 Rh3Se8 RhBr3 PtSe2

计算时间

2025-01-29 09:57:04

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: agm034646775).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm034646775
data_agm034646775
_cell_length_a     6.56507
_cell_length_b     6.53918
_cell_length_c     9.96355
_cell_angle_alpha  88.05638
_cell_angle_beta   93.24581
_cell_angle_gamma  119.44080
_cell_volume       371.89384
_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 0.67002 0.83140 0.50055 1.00000
  Pt2 Pt 0.33007 0.16916 0.49949 1.00000
  Rh1 Rh 0.00008 0.50024 0.49992 1.00000
  Se1 Se 0.66102 0.17232 0.37915 1.00000
  Se2 Se 0.32282 0.50472 0.37122 1.00000
  Se3 Se 0.33896 0.82803 0.62079 1.00000
  Se4 Se 0.99036 0.83434 0.37077 1.00000
  Se5 Se 0.67745 0.49578 0.62870 1.00000
  Se6 Se 0.00971 0.16622 0.62925 1.00000
  Br1 Br 0.42135 0.90535 0.87338 1.00000
  Br2 Br 0.57816 0.09244 0.12678 1.00000

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