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Nb14GaOs

Alexandria ALEX

Alex-ID: agm005772463 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Nb14GaOs
Alex-ID
agm005772463
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
285.53
ų
晶胞参数 a
6.5803
Å
晶胞参数 b
6.5803
Å
晶胞参数 c
6.5942
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nb14GaOs
Nb
14.00 · 87.5%
Ga
1.00 · 6.3%
Os
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0410
eV/atom
形成能
-0.1059
eV/atom
校正后总能量
-156.9299
eV
原始总能量
-156.9299
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
17.3172
总磁矩
0.0001
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

Nb15Os Nb7Os Nb3Ga2

计算时间

2023-07-18 18:03:46.669055

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: agm005772463).

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 agm005772463
data_agm005772463
_cell_length_a     6.58028
_cell_length_b     6.58028
_cell_length_c     6.59423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99886
_cell_volume       285.53059
_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 0.87500 0.87500 0.00000 1.00000
  Nb2 Nb 0.37500 0.37500 0.00000 1.00000
  Nb3 Nb 0.87500 0.37502 0.50000 1.00000
  Nb4 Nb 0.87500 0.37500 0.00000 1.00000
  Nb5 Nb 0.37502 0.87500 0.50000 1.00000
  Nb6 Nb 0.37500 0.87500 0.00000 1.00000
  Nb7 Nb 0.62091 0.12909 0.25347 1.00000
  Nb8 Nb 0.62091 0.12909 0.74653 1.00000
  Nb9 Nb 0.12909 0.62091 0.25347 1.00000
  Nb10 Nb 0.12909 0.62091 0.74653 1.00000
  Nb11 Nb 0.62085 0.62085 0.25354 1.00000
  Nb12 Nb 0.62085 0.62085 0.74646 1.00000
  Nb13 Nb 0.12914 0.12914 0.25355 1.00000
  Nb14 Nb 0.12914 0.12914 0.74645 1.00000
  Ga1 Ga 0.87499 0.87499 0.50000 1.00000
  Os1 Os 0.37500 0.37500 0.50000 1.00000
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