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Y8NpH4

Alexandria ALEX

Alex-ID: agm097328609 · 空间群: Pm (#6)

基础信息

化学式
Y8NpH4
Alex-ID
agm097328609
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
291.63
ų
晶胞参数 a
3.5384
Å
晶胞参数 b
9.6790
Å
晶胞参数 c
9.7840
Å
α 角
119.50
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y8NpH4
Y
8.00 · 61.5%
Np
1.00 · 7.7%
H
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1741
eV/atom
形成能
-0.1945
eV/atom
校正后总能量
-80.1330
eV
原始总能量
-80.1330
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
16.7076
总磁矩
5.4766
μB

其他信息

原型 ID

AB4C8_1845_spg8

分解产物

Y Np YH2

计算时间

2025-06-16 01:04:49

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: agm097328609).

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 agm097328609
data_agm097328609
_cell_length_a     3.53838
_cell_length_b     9.67896
_cell_length_c     9.78397
_cell_angle_alpha  119.50158
_cell_angle_beta   89.99886
_cell_angle_gamma  89.99668
_cell_volume       291.63394
_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
  Y1 Y 0.34598 0.60416 0.98794 1.00000
  Y2 Y 0.34634 0.30302 0.30147 1.00000
  Y3 Y 0.34632 0.27461 0.62773 1.00000
  Y4 Y 0.34567 0.91884 0.60017 1.00000
  Y5 Y 0.84633 0.97407 0.29142 1.00000
  Y6 Y 0.84580 0.60970 0.29858 1.00000
  Y7 Y 0.84618 0.62503 0.66315 1.00000
  Y8 Y 0.84643 0.25302 0.95222 1.00000
  Np1 Np 0.34665 0.94602 0.96826 1.00000
  H1 H 0.84671 0.12120 0.13996 1.00000
  H2 H 0.84597 0.51480 0.04669 1.00000
  H3 H 0.84561 0.77516 0.54902 1.00000
  H4 H 0.84600 0.08036 0.57338 1.00000
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