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PrTh4Pt15

Alexandria ALEX

Alex-ID: agm056445866 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PrTh4Pt15
Alex-ID
agm056445866
元素数
3
位点数
20
空间群
P4/mmm (#123)
晶系
tetragonal
体积
378.46
ų
晶胞参数 a
4.2241
Å
晶胞参数 b
4.2241
Å
晶胞参数 c
21.2102
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
PrTh4Pt15
Pr
1.00 · 5.0%
Th
4.00 · 20.0%
Pt
15.00 · 75.0%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-1.0295
eV/atom
校正后总能量
-146.3832
eV
原始总能量
-146.3832
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
2.3849
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C15_6_spg10

分解产物

PrPt3 ThPt3

计算时间

2025-01-01 03:56:44

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: agm056445866).

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 agm056445866
data_agm056445866
_cell_length_a     4.22411
_cell_length_b     4.22411
_cell_length_c     21.21021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.45548
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.19838 1.00000
  Th2 Th 0.50000 0.50000 0.39962 1.00000
  Th3 Th 0.50000 0.50000 0.60038 1.00000
  Th4 Th 0.50000 0.50000 0.80162 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.20145 1.00000
  Pt3 Pt 0.00000 0.00000 0.40036 1.00000
  Pt4 Pt 0.00000 0.00000 0.59964 1.00000
  Pt5 Pt 0.00000 0.00000 0.79855 1.00000
  Pt6 Pt 0.00000 0.50000 0.10162 1.00000
  Pt7 Pt 0.00000 0.50000 0.30044 1.00000
  Pt8 Pt 0.00000 0.50000 0.50000 1.00000
  Pt9 Pt 0.00000 0.50000 0.69956 1.00000
  Pt10 Pt 0.00000 0.50000 0.89838 1.00000
  Pt11 Pt 0.50000 0.00000 0.10162 1.00000
  Pt12 Pt 0.50000 0.00000 0.30044 1.00000
  Pt13 Pt 0.50000 0.00000 0.50000 1.00000
  Pt14 Pt 0.50000 0.00000 0.69956 1.00000
  Pt15 Pt 0.50000 0.00000 0.89838 1.00000
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