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Ti4AlPt7

Alexandria ALEX

Alex-ID: agm003664592 · 空间群: C2/m (#12)

基础信息

化学式
Ti4AlPt7
Alex-ID
agm003664592
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
204.11
ų
晶胞参数 a
4.6674
Å
晶胞参数 b
8.4013
Å
晶胞参数 c
5.9151
Å
α 角
79.72
°
β 角
66.76
°
γ 角
73.87
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4AlPt7
Ti
4.00 · 33.3%
Al
1.00 · 8.3%
Pt
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2329
eV/atom
形成能
-0.7105
eV/atom
校正后总能量
-86.4672
eV
原始总能量
-86.4672
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.5809
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_87_spg12

分解产物

Ti3Pt5 AlPt TiPt

计算时间

2022-04-26 13:11:13.713526

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: agm003664592).

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 agm003664592
data_agm003664592
_cell_length_a     4.66741
_cell_length_b     8.40128
_cell_length_c     5.91505
_cell_angle_alpha  79.71543
_cell_angle_beta   66.76294
_cell_angle_gamma  73.87228
_cell_volume       204.11392
_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 0.58544 0.22675 0.60236 1.00000
  Ti2 Ti 0.41456 0.77325 0.39764 1.00000
  Ti3 Ti 0.74637 0.66499 0.84227 1.00000
  Ti4 Ti 0.25363 0.33501 0.15773 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.78737 0.90305 0.52222 1.00000
  Pt2 Pt 0.21263 0.09695 0.47778 1.00000
  Pt3 Pt 0.07532 0.68127 0.16810 1.00000
  Pt4 Pt 0.92468 0.31873 0.83190 1.00000
  Pt5 Pt 0.36349 0.53642 0.73660 1.00000
  Pt6 Pt 0.50000 0.00000 0.00000 1.00000
  Pt7 Pt 0.63651 0.46358 0.26340 1.00000
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