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NaTc3As2

Alexandria ALEX

Alex-ID: agm005808982 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
NaTc3As2
Alex-ID
agm005808982
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
221.35
ų
晶胞参数 a
4.0737
Å
晶胞参数 b
9.5208
Å
晶胞参数 c
6.4718
Å
α 角
102.48
°
β 角
108.35
°
γ 角
102.53
°

组成

元素组成（原子分数）
组成信息
化学式
NaTc3As2
Na
2.00 · 16.7%
Tc
6.00 · 50.0%
As
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2540
eV/atom
校正后总能量
-86.4804
eV
原始总能量
-86.4804
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0199
eV
费米能级态密度
7.7771
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2523_spg12

分解产物

NaTc3As2

计算时间

2023-08-22 22:59:51.202995

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: agm005808982).

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 agm005808982
data_agm005808982
_cell_length_a     4.07367
_cell_length_b     9.52083
_cell_length_c     6.47177
_cell_angle_alpha  102.47676
_cell_angle_beta   108.35045
_cell_angle_gamma  102.52798
_cell_volume       221.34761
_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 0.06969 0.92293 0.21149 1.00000
  Na2 Na 0.93031 0.07707 0.78851 1.00000
  Tc1 Tc 0.31041 0.58206 0.03774 1.00000
  Tc2 Tc 0.65245 0.60302 0.70014 1.00000
  Tc3 Tc 0.99786 0.60063 0.39450 1.00000
  Tc4 Tc 0.00214 0.39937 0.60550 1.00000
  Tc5 Tc 0.34755 0.39698 0.29986 1.00000
  Tc6 Tc 0.68959 0.41794 0.96226 1.00000
  As1 As 0.30692 0.78025 0.82935 1.00000
  As2 As 0.69308 0.21975 0.17065 1.00000
  As3 As 0.39565 0.22282 0.57142 1.00000
  As4 As 0.60435 0.77718 0.42858 1.00000
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