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NaTaBiSb

Alexandria ALEX

Alex-ID: agm002110012 · 空间群: Cm (#8)

基础信息

化学式
NaTaBiSb
Alex-ID
agm002110012
元素数
4
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
204.11
ų
晶胞参数 a
6.5304
Å
晶胞参数 b
4.1352
Å
晶胞参数 c
9.8192
Å
α 角
90.00
°
β 角
129.67
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaTaBiSb
Na
2.00 · 25.0%
Ta
2.00 · 25.0%
Bi
2.00 · 25.0%
Sb
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.4053
eV/atom
形成能
0.1718
eV/atom
校正后总能量
-40.9753
eV
原始总能量
-40.9753
eV

电子结构

间接带隙
0.2921
eV
直接带隙
0.4949
eV
费米能级态密度
0.3396
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_850_spg8

分解产物

TaSb2 Ta5Sb4 NaBi

计算时间

2021-11-11 13:18:41.791324

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: agm002110012).

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 agm002110012
data_agm002110012
_cell_length_a     6.53037
_cell_length_b     4.13520
_cell_length_c     9.81916
_cell_angle_alpha  90.00000
_cell_angle_beta   129.66938
_cell_angle_gamma  90.00000
_cell_volume       204.10508
_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 0.02524 0.00000 0.59490 1.00000
  Na2 Na 0.02524 0.50000 0.09490 1.00000
  Ta1 Ta 0.64608 0.00000 0.11000 1.00000
  Ta2 Ta 0.64608 0.50000 0.61000 1.00000
  Bi1 Bi 0.23921 0.00000 0.39145 1.00000
  Bi2 Bi 0.23921 0.50000 0.89145 1.00000
  Sb1 Sb 0.64915 0.00000 0.81121 1.00000
  Sb2 Sb 0.64915 0.50000 0.31121 1.00000
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