导航

HEAS Data Platform · 材料科学计算数据库

NbHg(H3Ru)2

Alexandria ALEX

Alex-ID: agm007707572 · 空间群: P-1 (#2)

基础信息

化学式
NbHg(H3Ru)2
Alex-ID
agm007707572
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
208.18
ų
晶胞参数 a
5.9227
Å
晶胞参数 b
4.7065
Å
晶胞参数 c
7.5076
Å
α 角
95.16
°
β 角
87.18
°
γ 角
90.29
°

组成

元素组成(原子分数)
组成信息
化学式
NbHg(H3Ru)2
Nb
2.00 · 10.0%
Hg
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
0.1185
eV/atom
形成能
-0.0183
eV/atom
校正后总能量
-97.2080
eV
原始总能量
-97.2080
eV

电子结构

间接带隙
0.0831
eV
直接带隙
0.1764
eV
费米能级态密度
2.0124
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2991_spg2

分解产物

NbH3Ru2 HgH4 Hg

计算时间

2025-04-28 22:58:12

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: agm007707572).

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 agm007707572
data_agm007707572
_cell_length_a     5.92272
_cell_length_b     4.70653
_cell_length_c     7.50763
_cell_angle_alpha  95.16329
_cell_angle_beta   87.17793
_cell_angle_gamma  90.29235
_cell_volume       208.17676
_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
  Nb1 Nb 0.17550 0.26955 0.59700 1.00000
  Nb2 Nb 0.82450 0.73045 0.40300 1.00000
  Hg1 Hg 0.26130 0.01972 0.96453 1.00000
  Hg2 Hg 0.73870 0.98028 0.03547 1.00000
  H1 H 0.12613 0.87348 0.30201 1.00000
  H2 H 0.40024 0.50738 0.76637 1.00000
  H3 H 0.87387 0.12652 0.69799 1.00000
  H4 H 0.59976 0.49262 0.23363 1.00000
  H5 H 0.18980 0.71716 0.53949 1.00000
  H6 H 0.32132 0.31838 0.22911 1.00000
  H7 H 0.81020 0.28284 0.46051 1.00000
  H8 H 0.67868 0.68162 0.77089 1.00000
  H9 H 0.49380 0.84654 0.39961 1.00000
  H10 H 0.02089 0.53290 0.20591 1.00000
  H11 H 0.50620 0.15346 0.60039 1.00000
  H12 H 0.97911 0.46710 0.79409 1.00000
  Ru1 Ru 0.95236 0.78620 0.70633 1.00000
  Ru2 Ru 0.54987 0.22951 0.36348 1.00000
  Ru3 Ru 0.04764 0.21380 0.29367 1.00000
  Ru4 Ru 0.45013 0.77049 0.63652 1.00000
获取直接链接