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Nd3AgH

Alexandria ALEX

Alex-ID: agm073030673 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Nd3AgH
Alex-ID
agm073030673
元素数
3
位点数
10
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
239.15
ų
晶胞参数 a
7.0947
Å
晶胞参数 b
7.0947
Å
晶胞参数 c
5.4863
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3AgH
Nd
6.00 · 60.0%
Ag
2.00 · 20.0%
H
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1967
eV/atom
形成能
-0.1228
eV/atom
校正后总能量
-42.0442
eV
原始总能量
-42.0442
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
10.9427
总磁矩
1.2084
μB

其他信息

原型 ID

ABC3_94_spg182

分解产物

NdAg Nd NdH2

计算时间

2024-10-29 00:08:55

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: agm073030673).

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 agm073030673
data_agm073030673
_cell_length_a     7.09468
_cell_length_b     7.09468
_cell_length_c     5.48634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       239.15445
_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
  Nd1 Nd 0.17432 0.34865 0.25000 1.00000
  Nd2 Nd 0.82568 0.65135 0.75000 1.00000
  Nd3 Nd 0.82568 0.17432 0.75000 1.00000
  Nd4 Nd 0.17432 0.82568 0.25000 1.00000
  Nd5 Nd 0.65135 0.82568 0.25000 1.00000
  Nd6 Nd 0.34865 0.17432 0.75000 1.00000
  Ag1 Ag 0.33333 0.66667 0.75000 1.00000
  Ag2 Ag 0.66667 0.33333 0.25000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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