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Ti4Pt7Rh

Alexandria ALEX

Alex-ID: agm003664590 · 空间群: C2/m (#12)

基础信息

化学式
Ti4Pt7Rh
Alex-ID
agm003664590
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
205.39
ų
晶胞参数 a
4.7328
Å
晶胞参数 b
8.4909
Å
晶胞参数 c
5.8344
Å
α 角
80.25
°
β 角
66.07
°
γ 角
73.82
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4Pt7Rh
Ti
4.00 · 33.3%
Pt
7.00 · 58.3%
Rh
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.4278
eV/atom
形成能
-0.4645
eV/atom
校正后总能量
-87.1215
eV
原始总能量
-87.1215
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
13.6455
总磁矩
0.9333
μB

其他信息

原型 ID

AB4C7_87_spg12

分解产物

Ti3Pt5 TiPt2Rh

计算时间

2022-04-22 07:33:34.271917

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: agm003664590).

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 agm003664590
data_agm003664590
_cell_length_a     4.73278
_cell_length_b     8.49092
_cell_length_c     5.83440
_cell_angle_alpha  80.25495
_cell_angle_beta   66.07172
_cell_angle_gamma  73.81759
_cell_volume       205.39450
_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
  Ti1 Ti 0.58831 0.22543 0.59796 1.00000
  Ti2 Ti 0.41169 0.77457 0.40204 1.00000
  Ti3 Ti 0.74748 0.66524 0.83980 1.00000
  Ti4 Ti 0.25252 0.33476 0.16020 1.00000
  Pt1 Pt 0.78798 0.90493 0.51912 1.00000
  Pt2 Pt 0.21202 0.09507 0.48088 1.00000
  Pt3 Pt 0.07411 0.66752 0.18425 1.00000
  Pt4 Pt 0.92589 0.33248 0.81575 1.00000
  Pt5 Pt 0.36288 0.53718 0.73706 1.00000
  Pt6 Pt 0.50000 0.00000 0.00000 1.00000
  Pt7 Pt 0.63712 0.46282 0.26294 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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