导航

HEAS Data Platform · 材料科学计算数据库

Th3IrPt2

Alexandria ALEX

Alex-ID: agm005642364 · 空间群: C2/m (#12)

基础信息

化学式
Th3IrPt2
Alex-ID
agm005642364
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
309.14
ų
晶胞参数 a
7.2434
Å
晶胞参数 b
7.2395
Å
晶胞参数 c
7.2225
Å
α 角
80.43
°
β 角
59.90
°
γ 角
70.63
°

组成

元素组成(原子分数)
组成信息
化学式
Th3IrPt2
Th
6.00 · 50.0%
Ir
2.00 · 16.7%
Pt
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0071
eV/atom
形成能
-1.1421
eV/atom
校正后总能量
-100.3131
eV
原始总能量
-100.3131
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
4.8602
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Th2IrPt ThPt

计算时间

2023-08-18 22:24:22.313143

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: agm005642364).

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 agm005642364
data_agm005642364
_cell_length_a     7.24343
_cell_length_b     7.23950
_cell_length_c     7.22250
_cell_angle_alpha  80.42724
_cell_angle_beta   59.90396
_cell_angle_gamma  70.63196
_cell_volume       309.13613
_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 0.57878 0.24385 0.33978 1.00000
  Th2 Th 0.74002 0.75941 0.00000 1.00000
  Th3 Th 0.42122 0.75615 0.66022 1.00000
  Th4 Th 0.08145 0.75615 0.33978 1.00000
  Th5 Th 0.91855 0.24385 0.66022 1.00000
  Th6 Th 0.25998 0.24059 1.00000 1.00000
  Ir1 Ir 0.33268 0.00000 0.33463 1.00000
  Ir2 Ir 0.66732 1.00000 0.66537 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.83625 0.50000 0.32750 1.00000
  Pt4 Pt 0.16375 0.50000 0.67250 1.00000
获取直接链接