NbAl(H4Os)2

Alexandria ALEX

Alex-ID: agm007606400 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NbAl(H4Os)2

Alex-ID

agm007606400

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

90.57

Å³

晶胞参数 a

4.4256

晶胞参数 b

4.5317

晶胞参数 c

5.7289

α 角

112.80

β 角

85.06

γ 角

120.31

组成

元素组成（原子分数）

组成信息

化学式

NbAl(H4Os)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1891

eV/atom

形成能

0.0236

eV/atom

校正后总能量

-61.9094

原始总能量

-61.9094

电子结构

间接带隙

0.0000

直接带隙

0.1081

费米能级态密度

1.7685

总磁矩

1.8416

μB

其他信息

原型 ID

ABC2D8_184_spg1

分解产物

AlH5Os NbH2 Os H2

计算时间

2024-10-22 02:01:55.992406

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: agm007606400).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007606400
data_agm007606400
_cell_length_a     4.42555
_cell_length_b     4.53166
_cell_length_c     5.72893
_cell_angle_alpha  112.80314
_cell_angle_beta   85.05626
_cell_angle_gamma  120.30533
_cell_volume       90.57305
_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 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13987 0.13858 0.64858 1.00000
  H2 H 0.13819 0.66272 0.65090 1.00000
  H3 H 0.86013 0.86142 0.35142 1.00000
  H4 H 0.64976 0.67186 0.68641 1.00000
  H5 H 0.35024 0.32814 0.31359 1.00000
  H6 H 0.83378 0.34968 0.83775 1.00000
  H7 H 0.16622 0.65032 0.16225 1.00000
  H8 H 0.86181 0.33728 0.34910 1.00000
  Os1 Os 0.31859 0.59221 0.86158 1.00000
  Os2 Os 0.68141 0.40779 0.13842 1.00000

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