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MnNbH6Pd

Alexandria ALEX

Alex-ID: agm007019137 · 空间群: C2/m (#12)

基础信息

化学式
MnNbH6Pd
Alex-ID
agm007019137
元素数
4
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
144.99
ų
晶胞参数 a
5.4520
Å
晶胞参数 b
5.4520
Å
晶胞参数 c
8.7204
Å
α 角
48.49
°
β 角
48.49
°
γ 角
61.45
°

组成

元素组成(原子分数)
组成信息
化学式
MnNbH6Pd
Mn
2.00 · 11.1%
Nb
2.00 · 11.1%
H
12.00 · 66.7%
Pd
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1612
eV/atom
形成能
-0.0256
eV/atom
校正后总能量
-88.2026
eV
原始总能量
-88.2026
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0134
eV
费米能级态密度
3.9275
总磁矩
7.6692
μB

其他信息

原型 ID

ABCD6_860_spg12

分解产物

MnHPd3 MnH2 H4Pd NbH2

计算时间

2024-10-15 10:38:12.527875

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: agm007019137).

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 agm007019137
data_agm007019137
_cell_length_a     5.45200
_cell_length_b     5.45200
_cell_length_c     8.72044
_cell_angle_alpha  48.48581
_cell_angle_beta   48.48581
_cell_angle_gamma  61.44702
_cell_volume       144.98967
_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
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.36220 0.36220 0.97692 1.00000
  Nb2 Nb 0.63780 0.63780 0.02308 1.00000
  H1 H 0.43825 0.43825 0.38102 1.00000
  H2 H 0.94776 0.94776 0.74012 1.00000
  H3 H 0.83093 0.44095 0.79613 1.00000
  H4 H 0.59322 0.93835 0.09200 1.00000
  H5 H 0.93835 0.59322 0.09200 1.00000
  H6 H 0.44095 0.83093 0.79613 1.00000
  H7 H 0.56175 0.56175 0.61898 1.00000
  H8 H 0.05224 0.05224 0.25988 1.00000
  H9 H 0.16907 0.55905 0.20387 1.00000
  H10 H 0.40678 0.06165 0.90800 1.00000
  H11 H 0.06165 0.40678 0.90800 1.00000
  H12 H 0.55905 0.16907 0.20387 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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