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Sc2TaN3

Alexandria ALEX

Alex-ID: agm017247953 · 空间群: C2/c (#15)

基础信息

化学式
Sc2TaN3
Alex-ID
agm017247953
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
132.88
ų
晶胞参数 a
5.4528
Å
晶胞参数 b
5.4528
Å
晶胞参数 c
5.4701
Å
α 角
80.23
°
β 角
99.77
°
γ 角
60.24
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2TaN3
Sc
4.00 · 33.3%
Ta
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0575
eV/atom
形成能
-1.8774
eV/atom
校正后总能量
-119.2752
eV
原始总能量
-119.2752
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0699
eV
费米能级态密度
3.0523
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1839_spg74

分解产物

ScTaN2 Sc7TaN8

计算时间

2025-04-15 07:26:40

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: agm017247953).

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 agm017247953
data_agm017247953
_cell_length_a     5.45277
_cell_length_b     5.45277
_cell_length_c     5.47013
_cell_angle_alpha  80.23359
_cell_angle_beta   99.76641
_cell_angle_gamma  60.23721
_cell_volume       132.87512
_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
  Sc1 Sc 0.91632 0.91632 0.25000 1.00000
  Sc2 Sc 0.24722 0.24722 0.25000 1.00000
  Sc3 Sc 0.08368 0.08368 0.75000 1.00000
  Sc4 Sc 0.75278 0.75278 0.75000 1.00000
  Ta1 Ta 0.58590 0.58590 0.25000 1.00000
  Ta2 Ta 0.41410 0.41410 0.75000 1.00000
  N1 N 0.66108 0.17770 0.49525 1.00000
  N2 N 0.82230 0.33892 0.99525 1.00000
  N3 N 0.00000 0.50000 0.50000 1.00000
  N4 N 0.33892 0.82230 0.50475 1.00000
  N5 N 0.50000 0.00000 0.00000 1.00000
  N6 N 0.17770 0.66108 0.00475 1.00000
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