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Th2PdPt3

Alexandria ALEX

Alex-ID: agm035112331 · 空间群: P2_1/m (#11)

基础信息

化学式
Th2PdPt3
Alex-ID
agm035112331
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
254.34
ų
晶胞参数 a
5.5340
Å
晶胞参数 b
5.8310
Å
晶胞参数 c
8.1950
Å
α 角
90.00
°
β 角
105.89
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th2PdPt3
Th
4.00 · 33.3%
Pd
2.00 · 16.7%
Pt
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0514
eV/atom
形成能
-1.1391
eV/atom
校正后总能量
-90.2727
eV
原始总能量
-90.2727
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0297
eV
费米能级态密度
6.1991
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_875_spg63

分解产物

ThPt2 ThPdPt

计算时间

2025-04-15 07:44:10

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: agm035112331).

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 agm035112331
data_agm035112331
_cell_length_a     5.53399
_cell_length_b     5.83098
_cell_length_c     8.19501
_cell_angle_alpha  90.00000
_cell_angle_beta   105.88837
_cell_angle_gamma  90.00000
_cell_volume       254.33868
_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 0.50366 0.75000 0.66238 1.00000
  Th2 Th 0.49634 0.25000 0.33762 1.00000
  Th3 Th 0.99141 0.25000 0.83250 1.00000
  Th4 Th 0.00859 0.75000 0.16750 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.55902 0.75000 0.31243 1.00000
  Pt4 Pt 0.44098 0.25000 0.68757 1.00000
  Pt5 Pt 0.94211 0.25000 0.18456 1.00000
  Pt6 Pt 0.05789 0.75000 0.81544 1.00000
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