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PmNi2H7

Alexandria ALEX

Alex-ID: agm006199840 · 空间群: I4/mmm (#139)

基础信息

化学式
PmNi2H7
Alex-ID
agm006199840
元素数
3
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
76.38
ų
晶胞参数 a
6.4321
Å
晶胞参数 b
8.1952
Å
晶胞参数 c
5.0801
Å
α 角
51.76
°
β 角
66.76
°
γ 角
24.89
°

组成

元素组成(原子分数)
组成信息
化学式
PmNi2H7
Ni
2.00 · 20.0%
H
7.00 · 70.0%
Pm
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1737
eV/atom
形成能
-0.2520
eV/atom
校正后总能量
-41.5166
eV
原始总能量
-41.5166
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3457
eV
费米能级态密度
1.4963
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1038_spg139

分解产物

Pm(NiH3)2 H2

计算时间

2023-11-24 12:35:06

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: agm006199840).

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 agm006199840
data_agm006199840
_cell_length_a     6.43207
_cell_length_b     8.19516
_cell_length_c     5.08006
_cell_angle_alpha  51.75688
_cell_angle_beta   66.76369
_cell_angle_gamma  24.88749
_cell_volume       76.37976
_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
  Ni1 Ni 0.95046 0.54986 0.74997 1.00000
  Ni2 Ni 0.94985 0.54979 0.25023 1.00000
  H1 H 0.94895 0.05108 0.49937 1.00000
  H2 H 0.21013 0.55123 0.61874 1.00000
  H3 H 0.20950 0.55121 0.11839 1.00000
  H4 H 0.69066 0.54859 0.88171 1.00000
  H5 H 0.45234 0.04978 0.24887 1.00000
  H6 H 0.44796 0.05000 0.75114 1.00000
  H7 H 0.68996 0.54864 0.38145 1.00000
  Pm1 Pm 0.95020 0.04980 0.00013 1.00000
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