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Th2Al4HgPt3

Alexandria ALEX

Alex-ID: agm004520187 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
Th2Al4HgPt3
Alex-ID
agm004520187
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
198.61
ų
晶胞参数 a
4.3546
Å
晶胞参数 b
4.3546
Å
晶胞参数 c
10.4738
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th2Al4HgPt3
Th
2.00 · 20.0%
Al
4.00 · 40.0%
Hg
1.00 · 10.0%
Pt
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.0483
eV/atom
形成能
-0.8988
eV/atom
校正后总能量
-57.4402
eV
原始总能量
-57.4402
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
4.8996
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

ThAl5Pt3 Th3(AlPt)4 ThAl3Pt ThHg3

计算时间

2022-06-21 01:39:12.210979

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: agm004520187).

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 agm004520187
data_agm004520187
_cell_length_a     4.35457
_cell_length_b     4.35457
_cell_length_c     10.47375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.60601
_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 0.50000 0.00000 0.24572 1.00000
  Th2 Th 0.00000 0.50000 0.75428 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.63930 1.00000
  Al4 Al 0.00000 0.50000 0.36070 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.87235 1.00000
  Pt3 Pt 0.00000 0.50000 0.12765 1.00000
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