导航

HEAS Data Platform · 材料科学计算数据库

PrH6Pt5

Alexandria ALEX

Alex-ID: agm007346072 · 空间群: P1 (#1)

基础信息

化学式
PrH6Pt5
Alex-ID
agm007346072
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
135.08
ų
晶胞参数 a
5.1077
Å
晶胞参数 b
5.5043
Å
晶胞参数 c
5.7063
Å
α 角
109.34
°
β 角
105.88
°
γ 角
104.36
°

组成

元素组成(原子分数)
组成信息
化学式
PrH6Pt5
Pr
1.00 · 8.3%
H
6.00 · 50.0%
Pt
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1215
eV/atom
形成能
-0.2561
eV/atom
校正后总能量
-57.7352
eV
原始总能量
-57.7352
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
2.1393
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_271_spg12

分解产物

Pr(H3Pt)4 PrPt5 H3Pt

计算时间

2024-03-15 23:10:04.026925

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: agm007346072).

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 agm007346072
data_agm007346072
_cell_length_a     5.10768
_cell_length_b     5.50426
_cell_length_c     5.70629
_cell_angle_alpha  109.33983
_cell_angle_beta   105.87907
_cell_angle_gamma  104.35987
_cell_volume       135.08351
_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 0.09103 0.12729 0.08644 1.00000
  H1 H 0.46074 0.82795 0.09521 1.00000
  H2 H 0.74269 0.29545 0.26758 1.00000
  H3 H 0.41355 0.11578 0.47735 1.00000
  H4 H 0.57161 0.87730 0.64029 1.00000
  H5 H 0.32938 0.48752 0.61746 1.00000
  H6 H 0.44646 0.17565 0.84472 1.00000
  Pt1 Pt 0.71614 0.51049 0.07168 1.00000
  Pt2 Pt 0.72334 0.06500 0.42343 1.00000
  Pt3 Pt 0.65637 0.59097 0.57826 1.00000
  Pt4 Pt 0.18597 0.88180 0.54681 1.00000
  Pt5 Pt 0.16272 0.54480 0.85075 1.00000
获取直接链接