Ni3Pt(RhSe2)8

Alexandria ALEX

Alex-ID: agm021015509 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式

Ni3Pt(RhSe2)8

Alex-ID

agm021015509

元素数

位点数

空间群

P-4m2 (#115)

晶系

tetragonal

体积

547.42

Å³

晶胞参数 a

7.2925

晶胞参数 b

7.2925

晶胞参数 c

10.2936

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ni3Pt(RhSe2)8

3.00 · 10.7%

1.00 · 3.6%

8.00 · 28.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0073

eV/atom

形成能

-0.3893

eV/atom

校正后总能量

-149.0006

原始总能量

-149.0006

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.7548

总磁矩

-0.0002

μB

其他信息

原型 ID

AB3C8D16_3_spg115

分解产物

Pt5Se4 Ni(RhSe2)2 Rh2Se3 RhSe2

计算时间

2025-02-27 12:46:30

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: agm021015509).

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 agm021015509
data_agm021015509
_cell_length_a     7.29251
_cell_length_b     7.29251
_cell_length_c     10.29355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       547.41920
_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
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.24934 1.00000
  Ni3 Ni 0.00000 0.50000 0.75066 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.25567 0.87429 1.00000
  Rh2 Rh 0.00000 0.74956 0.37826 1.00000
  Rh3 Rh 0.50000 0.74433 0.87429 1.00000
  Rh4 Rh 0.00000 0.25044 0.37826 1.00000
  Rh5 Rh 0.74433 0.50000 0.12571 1.00000
  Rh6 Rh 0.25044 0.00000 0.62174 1.00000
  Rh7 Rh 0.74956 0.00000 0.62174 1.00000
  Rh8 Rh 0.25567 0.50000 0.12571 1.00000
  Se1 Se 0.00000 0.27259 0.13689 1.00000
  Se2 Se 0.50000 0.76132 0.62887 1.00000
  Se3 Se 0.00000 0.72741 0.13689 1.00000
  Se4 Se 0.50000 0.23868 0.62887 1.00000
  Se5 Se 0.72741 0.00000 0.86311 1.00000
  Se6 Se 0.23868 0.50000 0.37113 1.00000
  Se7 Se 0.27259 0.00000 0.86311 1.00000
  Se8 Se 0.76132 0.50000 0.37113 1.00000
  Se9 Se 0.50000 0.74044 0.11864 1.00000
  Se10 Se 0.00000 0.23734 0.62134 1.00000
  Se11 Se 0.50000 0.25956 0.11864 1.00000
  Se12 Se 0.00000 0.76266 0.62134 1.00000
  Se13 Se 0.76266 0.00000 0.37866 1.00000
  Se14 Se 0.25956 0.50000 0.88136 1.00000
  Se15 Se 0.23734 0.00000 0.37866 1.00000
  Se16 Se 0.74044 0.50000 0.88136 1.00000

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