导航

HEAS Data Platform · 材料科学计算数据库

LaNp(H3Ru)2

Alexandria ALEX

Alex-ID: agm007708948 · 空间群: C2/c (#15)

基础信息

化学式
LaNp(H3Ru)2
Alex-ID
agm007708948
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
215.91
ų
晶胞参数 a
6.1153
Å
晶胞参数 b
6.1153
Å
晶胞参数 c
6.3130
Å
α 角
76.18
°
β 角
76.18
°
γ 角
99.93
°

组成

元素组成(原子分数)
组成信息
化学式
LaNp(H3Ru)2
La
2.00 · 10.0%
Np
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1424
eV/atom
形成能
-0.3187
eV/atom
校正后总能量
-118.0909
eV
原始总能量
-118.0909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
18.3028
总磁矩
6.4564
μB

其他信息

原型 ID

ABC2D6_2165_spg15

分解产物

Np2Ru NpRu3 LaH5Ru NpH3

计算时间

2024-03-05 19:18:09.397471

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: agm007708948).

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 agm007708948
data_agm007708948
_cell_length_a     6.11526
_cell_length_b     6.11526
_cell_length_c     6.31304
_cell_angle_alpha  76.17545
_cell_angle_beta   76.17545
_cell_angle_gamma  99.92781
_cell_volume       215.91084
_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
  La1 La 0.84793 0.15207 0.75000 1.00000
  La2 La 0.15207 0.84793 0.25000 1.00000
  Np1 Np 0.40004 0.59996 0.75000 1.00000
  Np2 Np 0.59996 0.40004 0.25000 1.00000
  H1 H 0.43942 0.92133 0.88009 1.00000
  H2 H 0.07867 0.56058 0.61991 1.00000
  H3 H 0.56058 0.07867 0.11991 1.00000
  H4 H 0.92133 0.43942 0.38009 1.00000
  H5 H 0.18405 0.20733 0.94015 1.00000
  H6 H 0.79267 0.81595 0.55985 1.00000
  H7 H 0.81595 0.79267 0.05985 1.00000
  H8 H 0.20733 0.18405 0.44015 1.00000
  H9 H 0.54694 0.31939 0.62791 1.00000
  H10 H 0.68061 0.45306 0.87209 1.00000
  H11 H 0.45306 0.68061 0.37209 1.00000
  H12 H 0.31939 0.54694 0.12791 1.00000
  Ru1 Ru 0.06721 0.33340 0.17314 1.00000
  Ru2 Ru 0.66660 0.93279 0.32686 1.00000
  Ru3 Ru 0.93279 0.66660 0.82686 1.00000
  Ru4 Ru 0.33340 0.06721 0.67314 1.00000
获取直接链接