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RbPt3

Alexandria ALEX

Alex-ID: agm005496091 · 空间群: I4/mmm (#139)

基础信息

化学式
RbPt3
Alex-ID
agm005496091
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
206.41
ų
晶胞参数 a
14.5846
Å
晶胞参数 b
14.5846
Å
晶胞参数 c
14.5846
Å
α 角
165.05
°
β 角
165.05
°
γ 角
21.20
°

组成

元素组成(原子分数)
组成信息
化学式
RbPt3
Rb
2.00 · 25.0%
Pt
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.5387
eV/atom
形成能
0.4004
eV/atom
校正后总能量
-35.2605
eV
原始总能量
-35.2605
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
13.3195
总磁矩
-0.0016
μB

其他信息

原型 ID

AB3_974_spg139

分解产物

RbPt2 Pt

计算时间

2023-03-21 04:39:47.585945

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: agm005496091).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005496091
data_agm005496091
_cell_length_a     14.58462
_cell_length_b     14.58462
_cell_length_c     14.58462
_cell_angle_alpha  165.05099
_cell_angle_beta   165.05099
_cell_angle_gamma  21.20194
_cell_volume       206.40666
_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
  Rb1 Rb 0.35278 0.35278 0.00000 1.00000
  Rb2 Rb 0.64722 0.64722 0.00000 1.00000
  Pt1 Pt 0.06418 0.06418 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Pt3 Pt 0.50000 0.00000 0.50000 1.00000
  Pt4 Pt 0.93582 0.93582 0.00000 1.00000
  Pt5 Pt 0.25000 0.75000 0.50000 1.00000
  Pt6 Pt 0.00000 0.50000 0.50000 1.00000
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