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Pr3Si3Pt

Alexandria ALEX

Alex-ID: agm005963310 · 空间群: Imm2 (#44)

基础信息

化学式
Pr3Si3Pt
Alex-ID
agm005963310
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
165.66
ų
晶胞参数 a
4.0994
Å
晶胞参数 b
4.3754
Å
晶胞参数 c
9.7104
Å
α 角
103.02
°
β 角
102.19
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Si3Pt
Pr
3.00 · 42.9%
Si
3.00 · 42.9%
Pt
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0410
eV/atom
形成能
-0.8572
eV/atom
校正后总能量
-42.7094
eV
原始总能量
-42.7094
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
5.9158
总磁矩
0.1675
μB

其他信息

原型 ID

AB3C3_76_spg44

分解产物

PrSiPt PrSi

计算时间

2023-08-06 17:01:04.537912

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: agm005963310).

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 agm005963310
data_agm005963310
_cell_length_a     4.09935
_cell_length_b     4.37542
_cell_length_c     9.71043
_cell_angle_alpha  103.02023
_cell_angle_beta   102.18565
_cell_angle_gamma  90.00000
_cell_volume       165.66228
_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 0.31610 0.81610 0.63220 1.00000
  Pr2 Pr 0.68396 0.18396 0.36793 1.00000
  Pr3 Pr 0.00161 0.00161 0.00322 1.00000
  Si1 Si 0.14074 0.64074 0.28147 1.00000
  Si2 Si 0.85979 0.35979 0.71958 1.00000
  Si3 Si 0.56320 0.56320 0.12639 1.00000
  Pt1 Pt 0.43460 0.43460 0.86920 1.00000
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