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MgNb(H3Pd)2

Alexandria ALEX

Alex-ID: agm007707530 · 空间群: C2/c (#15)

基础信息

化学式
MgNb(H3Pd)2
Alex-ID
agm007707530
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
179.69
ų
晶胞参数 a
5.8852
Å
晶胞参数 b
5.8852
Å
晶胞参数 c
5.3500
Å
α 角
81.29
°
β 角
81.29
°
γ 角
95.54
°

组成

元素组成(原子分数)
组成信息
化学式
MgNb(H3Pd)2
Mg
2.00 · 10.0%
Nb
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0963
eV/atom
形成能
-0.2251
eV/atom
校正后总能量
-87.4786
eV
原始总能量
-87.4786
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.1970
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

Mg(HPd)2 NbH2 H2

计算时间

2024-02-09 06:20:05

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: agm007707530).

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 agm007707530
data_agm007707530
_cell_length_a     5.88518
_cell_length_b     5.88518
_cell_length_c     5.35003
_cell_angle_alpha  81.29072
_cell_angle_beta   81.29072
_cell_angle_gamma  95.54099
_cell_volume       179.69237
_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
  Mg1 Mg 0.16979 0.83021 0.75000 1.00000
  Mg2 Mg 0.83021 0.16979 0.25000 1.00000
  Nb1 Nb 0.58724 0.41276 0.75000 1.00000
  Nb2 Nb 0.41276 0.58724 0.25000 1.00000
  H1 H 0.61151 0.12826 0.59697 1.00000
  H2 H 0.87174 0.38849 0.90303 1.00000
  H3 H 0.38849 0.87174 0.40303 1.00000
  H4 H 0.12826 0.61151 0.09697 1.00000
  H5 H 0.81496 0.71989 0.65440 1.00000
  H6 H 0.28011 0.18504 0.84560 1.00000
  H7 H 0.18504 0.28011 0.34560 1.00000
  H8 H 0.71989 0.81496 0.15440 1.00000
  H9 H 0.46076 0.67156 0.88380 1.00000
  H10 H 0.32844 0.53924 0.61620 1.00000
  H11 H 0.53924 0.32844 0.11620 1.00000
  H12 H 0.67156 0.46076 0.38380 1.00000
  Pd1 Pd 0.93153 0.69656 0.33387 1.00000
  Pd2 Pd 0.30344 0.06847 0.16613 1.00000
  Pd3 Pd 0.06847 0.30344 0.66613 1.00000
  Pd4 Pd 0.69656 0.93153 0.83387 1.00000
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