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Na3H13Pd2

Alexandria ALEX

Alex-ID: agm095273673 · 空间群: P1 (#1)

基础信息

化学式
Na3H13Pd2
Alex-ID
agm095273673
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
198.33
ų
晶胞参数 a
5.1173
Å
晶胞参数 b
5.0798
Å
晶胞参数 c
9.1189
Å
α 角
79.29
°
β 角
76.29
°
γ 角
59.76
°

组成

元素组成(原子分数)
组成信息
化学式
Na3H13Pd2
Na
3.00 · 16.7%
H
13.00 · 72.2%
Pd
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0580
eV/atom
形成能
-0.1827
eV/atom
校正后总能量
-59.7486
eV
原始总能量
-59.7486
eV

电子结构

间接带隙
0.8496
eV
直接带隙
0.9818
eV
费米能级态密度
-0.0479
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C13_21_spg1

分解产物

NaH7 NaH3Pd

计算时间

2025-05-27 14:38:21

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: agm095273673).

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 agm095273673
data_agm095273673
_cell_length_a     5.11729
_cell_length_b     5.07979
_cell_length_c     9.11894
_cell_angle_alpha  79.29086
_cell_angle_beta   76.28794
_cell_angle_gamma  59.76310
_cell_volume       198.33326
_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 0.25181 0.23403 0.32482 1.00000
  Na2 Na 0.77378 0.69941 0.68183 1.00000
  Na3 Na 0.02380 0.97650 0.00187 1.00000
  H1 H 0.59060 0.66815 0.42974 1.00000
  H2 H 0.12885 0.48488 0.50733 1.00000
  H3 H 0.82977 0.09901 0.34288 1.00000
  H4 H 0.17839 0.90264 0.69645 1.00000
  H5 H 0.16056 0.05478 0.65572 1.00000
  H6 H 0.91701 0.93852 0.38071 1.00000
  H7 H 0.98985 0.55063 0.10937 1.00000
  H8 H 0.05876 0.40351 0.89734 1.00000
  H9 H 0.57893 0.36412 0.10911 1.00000
  H10 H 0.46964 0.58516 0.89858 1.00000
  H11 H 0.39113 0.96137 0.10777 1.00000
  H12 H 0.65391 0.98989 0.89677 1.00000
  H13 H 0.45446 0.63623 0.45303 1.00000
  Pd1 Pd 0.35796 0.31017 0.00031 1.00000
  Pd2 Pd 0.69078 0.64103 0.00637 1.00000
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