导航

HEAS Data Platform · 材料科学计算数据库

NbFe(H2Os)4

Alexandria ALEX

Alex-ID: agm006828077 · 空间群: P1 (#1)

基础信息

化学式
NbFe(H2Os)4
Alex-ID
agm006828077
元素数
4
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
122.39
ų
晶胞参数 a
5.4250
Å
晶胞参数 b
4.9233
Å
晶胞参数 c
5.4995
Å
α 角
121.73
°
β 角
100.98
°
γ 角
87.32
°

组成

元素组成(原子分数)
组成信息
化学式
NbFe(H2Os)4
Nb
1.00 · 7.1%
Fe
1.00 · 7.1%
H
8.00 · 57.1%
Os
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.2418
eV/atom
形成能
0.1603
eV/atom
校正后总能量
-87.1245
eV
原始总能量
-87.1245
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0099
eV
费米能级态密度
6.0134
总磁矩
2.3672
μB

其他信息

原型 ID

ABC4D8_331_spg1

分解产物

FeH NbH2 Os H2

计算时间

2024-03-26 09:01:08.334143

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: agm006828077).

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 agm006828077
data_agm006828077
_cell_length_a     5.42499
_cell_length_b     4.92327
_cell_length_c     5.49949
_cell_angle_alpha  121.72927
_cell_angle_beta   100.98328
_cell_angle_gamma  87.32401
_cell_volume       122.39081
_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 0.85798 0.45686 0.92670 1.00000
  Fe1 Fe 0.11552 0.93558 0.88416 1.00000
  H1 H 0.86289 0.17846 0.10828 1.00000
  H2 H 0.83227 0.67895 0.69196 1.00000
  H3 H 0.78418 0.21783 0.48589 1.00000
  H4 H 0.22201 0.16637 0.39044 1.00000
  H5 H 0.08425 0.64956 0.33623 1.00000
  H6 H 0.09067 0.12761 0.67920 1.00000
  H7 H 0.31065 0.69185 0.65113 1.00000
  H8 H 0.79560 0.75730 0.32262 1.00000
  Os1 Os 0.33735 0.41332 0.79347 1.00000
  Os2 Os 0.60920 0.95074 0.85147 1.00000
  Os3 Os 0.34375 0.43909 0.28043 1.00000
  Os4 Os 0.53032 0.95203 0.32941 1.00000
获取直接链接