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Nb14GaRe

Alexandria ALEX

Alex-ID: agm005772452 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Nb14GaRe
Alex-ID
agm005772452
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
286.52
ų
晶胞参数 a
6.5808
Å
晶胞参数 b
6.5808
Å
晶胞参数 c
6.6160
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
Nb14GaRe
Nb
14.00 · 87.5%
Ga
1.00 · 6.3%
Re
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0368
eV/atom
形成能
-0.0889
eV/atom
校正后总能量
-157.8760
eV
原始总能量
-157.8760
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
18.9728
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

Nb15Re Nb4Re Nb3Ga2

计算时间

2023-07-18 18:11:01.607983

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: agm005772452).

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 agm005772452
data_agm005772452
_cell_length_a     6.58078
_cell_length_b     6.58078
_cell_length_c     6.61598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99946
_cell_volume       286.51622
_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 0.62054 0.12946 0.25341 1.00000
  Nb8 Nb 0.62054 0.12946 0.74659 1.00000
  Nb9 Nb 0.12946 0.62054 0.25341 1.00000
  Nb10 Nb 0.12946 0.62054 0.74659 1.00000
  Nb11 Nb 0.62049 0.62049 0.25348 1.00000
  Nb12 Nb 0.62049 0.62049 0.74652 1.00000
  Nb13 Nb 0.12951 0.12951 0.25349 1.00000
  Nb14 Nb 0.12951 0.12951 0.74651 1.00000
  Ga1 Ga 0.87499 0.87499 0.50000 1.00000
  Re1 Re 0.37500 0.37500 0.50000 1.00000
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