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NdScH6

Alexandria ALEX

Alex-ID: agm079449529 · 空间群: Pm (#6)

基础信息

化学式
NdScH6
Alex-ID
agm079449529
元素数
3
位点数
8
空间群
Pm (#6)
晶系
monoclinic
体积
95.35
ų
晶胞参数 a
5.7861
Å
晶胞参数 b
3.4834
Å
晶胞参数 c
5.4105
Å
α 角
90.00
°
β 角
60.97
°
γ 角
89.96
°

组成

元素组成(原子分数)
组成信息
化学式
NdScH6
Nd
1.00 · 12.5%
Sc
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1548
eV/atom
形成能
-0.4844
eV/atom
校正后总能量
-34.4178
eV
原始总能量
-34.4178
eV

电子结构

间接带隙
1.1584
eV
直接带隙
1.2124
eV
费米能级态密度
-0.0025
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_1178_spg1

分解产物

ScH3 NdH3

计算时间

2025-06-26 04:47:14

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: agm079449529).

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 agm079449529
data_agm079449529
_cell_length_a     5.78610
_cell_length_b     3.48345
_cell_length_c     5.41047
_cell_angle_alpha  89.99812
_cell_angle_beta   60.97155
_cell_angle_gamma  89.95746
_cell_volume       95.35189
_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 0.32454 0.40599 0.21750 1.00000
  Sc1 Sc 0.03369 0.90646 0.84260 1.00000
  H1 H 0.98867 0.40650 0.09738 1.00000
  H2 H 0.37643 0.90592 0.49323 1.00000
  H3 H 0.30870 0.90616 0.94952 1.00000
  H4 H 0.02688 0.90669 0.46332 1.00000
  H5 H 0.64675 0.90580 0.01781 1.00000
  H6 H 0.04433 0.40648 0.66865 1.00000
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