导航

HEAS Data Platform · 材料科学计算数据库

ThTi3Pt2

Alexandria ALEX

Alex-ID: agm071895641 · 空间群: P6/mmm (#191)

基础信息

化学式
ThTi3Pt2
Alex-ID
agm071895641
元素数
3
位点数
6
空间群
P6/mmm (#191)
晶系
hexagonal
体积
117.76
ų
晶胞参数 a
5.4651
Å
晶胞参数 b
5.4651
Å
晶胞参数 c
4.5526
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
ThTi3Pt2
Th
1.00 · 16.7%
Ti
3.00 · 50.0%
Pt
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2567
eV/atom
形成能
-0.5713
eV/atom
校正后总能量
-46.7109
eV
原始总能量
-46.7109
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
10.1738
总磁矩
1.0170
μB

其他信息

原型 ID

AB2C3_1_spg191

分解产物

Ti3Pt ThPt

计算时间

2024-09-13 13:47:33.004903

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: agm071895641).

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 agm071895641
data_agm071895641
_cell_length_a     5.46514
_cell_length_b     5.46514
_cell_length_c     4.55263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       117.75929
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.66667 0.33333 0.00000 1.00000
  Pt2 Pt 0.33333 0.66667 0.00000 1.00000
获取直接链接