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NaPr(H2Pt)4

Alexandria ALEX

Alex-ID: agm007044690 · 空间群: P1 (#1)

基础信息

化学式
NaPr(H2Pt)4
Alex-ID
agm007044690
元素数
4
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
162.50
ų
晶胞参数 a
6.7280
Å
晶胞参数 b
6.6334
Å
晶胞参数 c
4.9136
Å
α 角
77.11
°
β 角
78.99
°
γ 角
49.61
°

组成

元素组成(原子分数)
组成信息
化学式
NaPr(H2Pt)4
Na
1.00 · 7.1%
Pr
1.00 · 7.1%
H
8.00 · 57.1%
Pt
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0901
eV/atom
形成能
-0.3618
eV/atom
校正后总能量
-61.4378
eV
原始总能量
-61.4378
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4053
eV
费米能级态密度
0.6820
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_733_spg1

分解产物

Pr(H3Pt)4 Pr(HPt)3 PrPt5 Na2H6Pt

计算时间

2025-04-29 23:29:01

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: agm007044690).

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 agm007044690
data_agm007044690
_cell_length_a     6.72798
_cell_length_b     6.63340
_cell_length_c     4.91363
_cell_angle_alpha  77.11458
_cell_angle_beta   78.99057
_cell_angle_gamma  49.60861
_cell_volume       162.49590
_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
  Na1 Na 0.45195 0.48383 0.66046 1.00000
  Pr1 Pr 0.03871 0.12695 0.11130 1.00000
  H1 H 0.12562 0.94416 0.59914 1.00000
  H2 H 0.20339 0.29935 0.69702 1.00000
  H3 H 0.10272 0.72941 0.00664 1.00000
  H4 H 0.19687 0.34564 0.27655 1.00000
  H5 H 0.53243 0.55933 0.15640 1.00000
  H6 H 0.65963 0.98378 0.03074 1.00000
  H7 H 0.70377 0.09425 0.47600 1.00000
  H8 H 0.60129 0.71179 0.70219 1.00000
  Pt1 Pt 0.63180 0.73770 0.04260 1.00000
  Pt2 Pt 0.42974 0.04248 0.47422 1.00000
  Pt3 Pt 0.90294 0.91791 0.75020 1.00000
  Pt4 Pt 0.91916 0.52343 0.51653 1.00000
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