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NaNb2Mo

Alexandria ALEX

Alex-ID: agm002865754 · 空间群: I-42d (#122)

基础信息

化学式
NaNb2Mo
Alex-ID
agm002865754
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
155.29
ų
晶胞参数 a
3.9861
Å
晶胞参数 b
3.9861
Å
晶胞参数 c
10.1717
Å
α 角
78.70
°
β 角
78.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaNb2Mo
Na
2.00 · 25.0%
Mo
2.00 · 25.0%
Nb
4.00 · 50.0%

能量与稳定性

凸包上方能量
1.3215
eV/atom
形成能
1.2380
eV/atom
校正后总能量
-54.6756
eV
原始总能量
-54.6756
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0213
eV
费米能级态密度
7.7305
总磁矩
1.4317
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

Nb2Mo Na

计算时间

2016-12-30 17:53:19

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: agm002865754).

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 agm002865754
data_agm002865754
_cell_length_a     3.98609
_cell_length_b     3.98609
_cell_length_c     10.17166
_cell_angle_alpha  78.70030
_cell_angle_beta   78.70030
_cell_angle_gamma  90.00000
_cell_volume       155.28789
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Nb1 Nb 0.64501 0.12500 0.25000 1.00000
  Nb2 Nb 0.10499 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.35499 0.75000 1.00000
  Nb4 Nb 0.87500 0.89501 0.75000 1.00000
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