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NbOsO4

Alexandria ALEX

Alex-ID: agm002173553 · 空间群: I4_1md (#109)

基础信息

化学式
NbOsO4
Alex-ID
agm002173553
元素数
3
位点数
12
空间群
I4_1md (#109)
晶系
tetragonal
体积
139.34
ų
晶胞参数 a
5.7011
Å
晶胞参数 b
5.7011
Å
晶胞参数 c
5.7003
Å
α 角
104.72
°
β 角
104.72
°
γ 角
119.45
°

组成

元素组成(原子分数)
组成信息
化学式
NbOsO4
Nb
2.00 · 16.7%
Os
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0887
eV/atom
形成能
-2.1916
eV/atom
校正后总能量
-108.5644
eV
原始总能量
-102.9461
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
7.4675
总磁矩
0.0003
μB

其他信息

原型 ID

ABC4_282_spg109

分解产物

OsO2 Nb2O5 Os

计算时间

2018-06-15 14:23:28

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: agm002173553).

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 agm002173553
data_agm002173553
_cell_length_a     5.70106
_cell_length_b     5.70106
_cell_length_c     5.70026
_cell_angle_alpha  104.72184
_cell_angle_beta   104.72184
_cell_angle_gamma  119.44894
_cell_volume       139.33759
_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 0.22598 0.72594 0.50007 1.00000
  Nb2 Nb 0.47594 0.47598 0.00007 1.00000
  Os1 Os 0.76042 0.26038 0.49997 1.00000
  Os2 Os 0.01038 0.01042 0.99997 1.00000
  O1 O 0.95424 0.75212 0.20211 1.00000
  O2 O 0.47257 0.25492 0.21794 1.00000
  O3 O 0.50202 0.79994 0.29768 1.00000
  O4 O 0.00466 0.28680 0.28224 1.00000
  O5 O 0.00492 0.72257 0.71794 1.00000
  O6 O 0.50212 0.20424 0.70211 1.00000
  O7 O 0.54994 0.75202 0.79768 1.00000
  O8 O 0.03680 0.25466 0.78224 1.00000
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