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NbH8Ir2Os

Alexandria ALEX

Alex-ID: agm007201480 · 空间群: P-1 (#2)

基础信息

化学式
NbH8Ir2Os
Alex-ID
agm007201480
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
91.64
ų
晶胞参数 a
5.1357
Å
晶胞参数 b
4.9806
Å
晶胞参数 c
4.8344
Å
α 角
130.02
°
β 角
76.18
°
γ 角
102.42
°

组成

元素组成(原子分数)
组成信息
化学式
NbH8Ir2Os
Nb
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%
Os
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.3198
eV/atom
形成能
0.1585
eV/atom
校正后总能量
-63.0375
eV
原始总能量
-63.0375
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.9800
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_238_spg1

分解产物

NbH2 Os NbIr3 H2

计算时间

2024-03-16 04:31:30.126126

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: agm007201480).

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 agm007201480
data_agm007201480
_cell_length_a     5.13570
_cell_length_b     4.98059
_cell_length_c     4.83436
_cell_angle_alpha  130.01799
_cell_angle_beta   76.17865
_cell_angle_gamma  102.42295
_cell_volume       91.64486
_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 0.50000 0.50000 1.00000
  H1 H 0.21393 0.41724 0.19620 1.00000
  H2 H 0.17318 0.66152 0.91217 1.00000
  H3 H 0.78607 0.58276 0.80380 1.00000
  H4 H 0.61816 0.95317 0.22262 1.00000
  H5 H 0.38184 0.04683 0.77738 1.00000
  H6 H 0.90109 0.77954 0.54583 1.00000
  H7 H 0.09891 0.22046 0.45417 1.00000
  H8 H 0.82682 0.33848 0.08783 1.00000
  Ir1 Ir 0.26744 0.87465 0.34470 1.00000
  Ir2 Ir 0.73256 0.12535 0.65530 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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