PrSi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007453066 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

PrSi(H4Pt)2

Alex-ID

agm007453066

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

114.33

Å³

晶胞参数 a

4.5545

晶胞参数 b

4.6444

晶胞参数 c

7.0603

α 角

99.97

β 角

76.95

γ 角

57.36

组成

元素组成（原子分数）

组成信息

化学式

PrSi(H4Pt)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1549

eV/atom

形成能

-0.2892

eV/atom

校正后总能量

-51.7710

原始总能量

-51.7710

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.7858

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_1074_spg2

分解产物

PrH5Pt Pr3Si11Pt23 Pr(SiPt)2 SiH20

计算时间

2024-02-08 20:53:34

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: agm007453066).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007453066
data_agm007453066
_cell_length_a     4.55452
_cell_length_b     4.64439
_cell_length_c     7.06028
_cell_angle_alpha  99.96800
_cell_angle_beta   76.95030
_cell_angle_gamma  57.36091
_cell_volume       114.32528
_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 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.17491 0.06824 0.44380 1.00000
  H2 H 0.13374 0.45246 0.27482 1.00000
  H3 H 0.82509 0.93176 0.55620 1.00000
  H4 H 0.86626 0.54754 0.72518 1.00000
  H5 H 0.35343 0.47967 0.88311 1.00000
  H6 H 0.64657 0.52033 0.11689 1.00000
  H7 H 0.22219 0.09426 0.76503 1.00000
  H8 H 0.77781 0.90574 0.23497 1.00000
  Pt1 Pt 0.61707 0.99872 0.80257 1.00000
  Pt2 Pt 0.38293 0.00128 0.19743 1.00000

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