导航

HEAS Data Platform · 材料科学计算数据库

NbH4Ir

Alexandria ALEX

Alex-ID: agm007618604 · 空间群: P1 (#1)

基础信息

化学式
NbH4Ir
Alex-ID
agm007618604
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
100.31
ų
晶胞参数 a
3.4847
Å
晶胞参数 b
5.1325
Å
晶胞参数 c
6.5187
Å
α 角
101.52
°
β 角
105.28
°
γ 角
109.80
°

组成

元素组成(原子分数)
组成信息
化学式
NbH4Ir
Nb
2.00 · 16.7%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1493
eV/atom
形成能
-0.0951
eV/atom
校正后总能量
-64.9203
eV
原始总能量
-64.9203
eV

电子结构

间接带隙
0.0803
eV
直接带隙
0.1829
eV
费米能级态密度
1.9132
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_101_spg2

分解产物

NbH2 NbIr3 H2

计算时间

2025-05-27 16:52:31

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: agm007618604).

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 agm007618604
data_agm007618604
_cell_length_a     3.48465
_cell_length_b     5.13245
_cell_length_c     6.51874
_cell_angle_alpha  101.51535
_cell_angle_beta   105.28004
_cell_angle_gamma  109.80349
_cell_volume       100.30938
_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 0.14209 0.68772 0.58146 1.00000
  Nb2 Nb 0.96634 0.97455 0.97033 1.00000
  H1 H 0.65182 0.83165 0.45639 1.00000
  H2 H 0.94511 0.66534 0.23262 1.00000
  H3 H 0.33366 0.10701 0.55276 1.00000
  H4 H 0.55645 0.96190 0.16237 1.00000
  H5 H 0.42448 0.00674 0.85206 1.00000
  H6 H 0.28581 0.31616 0.27125 1.00000
  H7 H 0.68222 0.64943 0.70177 1.00000
  H8 H 0.03224 0.33051 0.72445 1.00000
  Ir1 Ir 0.39320 0.61353 0.18448 1.00000
  Ir2 Ir 0.58659 0.35547 0.81003 1.00000
获取直接链接