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Sc4TaMo3N8

Alexandria ALEX

Alex-ID: agm048817486 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sc4TaMo3N8
Alex-ID
agm048817486
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
171.74
ų
晶胞参数 a
6.2729
Å
晶胞参数 b
6.2729
Å
晶胞参数 c
6.2729
Å
α 角
59.30
°
β 角
59.30
°
γ 角
59.30
°

组成

元素组成（原子分数）
组成信息
化学式
Sc4TaMo3N8
Sc
4.00 · 25.0%
Ta
1.00 · 6.3%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0491
eV/atom
形成能
-1.4230
eV/atom
校正后总能量
-156.0598
eV
原始总能量
-156.0598
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.3469
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

Sc2MoN3 ScTaN2 MoN

计算时间

2024-08-15 01:16:21.011466

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: agm048817486).

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 agm048817486
data_agm048817486
_cell_length_a     6.27291
_cell_length_b     6.27291
_cell_length_c     6.27291
_cell_angle_alpha  59.29598
_cell_angle_beta   59.29598
_cell_angle_gamma  59.29598
_cell_volume       171.74113
_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 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.00000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  N1 N 0.75344 0.24499 0.75344 1.00000
  N2 N 0.75344 0.75344 0.24499 1.00000
  N3 N 0.74972 0.74972 0.74972 1.00000
  N4 N 0.24499 0.75344 0.75344 1.00000
  N5 N 0.75501 0.24656 0.24656 1.00000
  N6 N 0.25028 0.25028 0.25028 1.00000
  N7 N 0.24656 0.24656 0.75501 1.00000
  N8 N 0.24656 0.75501 0.24656 1.00000
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