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NaPm(H3Pt)2

Alexandria ALEX

Alex-ID: agm004945902 · 空间群: C2/c (#15)

基础信息

化学式
NaPm(H3Pt)2
Alex-ID
agm004945902
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
259.44
ų
晶胞参数 a
6.1050
Å
晶胞参数 b
6.1050
Å
晶胞参数 c
7.6554
Å
α 角
107.24
°
β 角
107.24
°
γ 角
80.79
°

组成

元素组成(原子分数)
组成信息
化学式
NaPm(H3Pt)2
Na
2.00 · 10.0%
Pm
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1018
eV/atom
形成能
-0.4527
eV/atom
校正后总能量
-84.4216
eV
原始总能量
-84.4216
eV

电子结构

间接带隙
0.3207
eV
直接带隙
0.9987
eV
费米能级态密度
0.1007
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1196_spg15

分解产物

PmH3Pt Na2H6Pt Pm(HPt)3

计算时间

2022-07-23 13:45:27.420163

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: agm004945902).

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 agm004945902
data_agm004945902
_cell_length_a     6.10497
_cell_length_b     6.10497
_cell_length_c     7.65543
_cell_angle_alpha  107.23950
_cell_angle_beta   107.23950
_cell_angle_gamma  80.78518
_cell_volume       259.44307
_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 0.09980 0.90020 0.25000 1.00000
  Na2 Na 0.90020 0.09980 0.75000 1.00000
  Pm1 Pm 0.57009 0.42991 0.25000 1.00000
  Pm2 Pm 0.42991 0.57009 0.75000 1.00000
  H1 H 0.93759 0.25088 0.25682 1.00000
  H2 H 0.74912 0.06241 0.24318 1.00000
  H3 H 0.06241 0.74912 0.74318 1.00000
  H4 H 0.25088 0.93759 0.75682 1.00000
  H5 H 0.16776 0.37663 0.14433 1.00000
  H6 H 0.62337 0.83224 0.35567 1.00000
  H7 H 0.83224 0.62337 0.85567 1.00000
  H8 H 0.37663 0.16776 0.64433 1.00000
  H9 H 0.29347 0.66491 0.44896 1.00000
  H10 H 0.33509 0.70653 0.05104 1.00000
  H11 H 0.70653 0.33509 0.55104 1.00000
  H12 H 0.66491 0.29347 0.94896 1.00000
  Pt1 Pt 0.45678 0.10761 0.85336 1.00000
  Pt2 Pt 0.89239 0.54322 0.64664 1.00000
  Pt3 Pt 0.54322 0.89239 0.14664 1.00000
  Pt4 Pt 0.10761 0.45678 0.35336 1.00000
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