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ScWN3

Alexandria ALEX

Alex-ID: agm017258217 · 空间群: C2/c (#15)

基础信息

化学式
ScWN3
Alex-ID
agm017258217
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
286.25
ų
晶胞参数 a
7.2828
Å
晶胞参数 b
7.2828
Å
晶胞参数 c
6.0203
Å
α 角
71.60
°
β 角
108.40
°
γ 角
100.53
°

组成

元素组成(原子分数)
组成信息
化学式
ScWN3
Sc
4.00 · 20.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0106
eV/atom
形成能
-1.1685
eV/atom
校正后总能量
-195.9383
eV
原始总能量
-195.9383
eV

电子结构

间接带隙
1.8958
eV
直接带隙
1.9301
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_536_spg15

分解产物

ScWN3

计算时间

2025-01-22 21:45:02

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: agm017258217).

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 agm017258217
data_agm017258217
_cell_length_a     7.28277
_cell_length_b     7.28277
_cell_length_c     6.02029
_cell_angle_alpha  71.59665
_cell_angle_beta   108.40335
_cell_angle_gamma  100.53462
_cell_volume       286.25425
_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 0.09153 0.09153 0.75000 1.00000
  Sc2 Sc 0.90847 0.90847 0.25000 1.00000
  Sc3 Sc 0.73328 0.73328 0.75000 1.00000
  Sc4 Sc 0.26672 0.26672 0.25000 1.00000
  W1 W 0.20217 0.61936 0.79684 1.00000
  W2 W 0.61936 0.20217 0.70316 1.00000
  W3 W 0.79783 0.38064 0.20316 1.00000
  W4 W 0.38064 0.79783 0.29684 1.00000
  N1 N 0.00396 0.78978 0.65661 1.00000
  N2 N 0.78978 0.00396 0.84339 1.00000
  N3 N 0.99604 0.21022 0.34339 1.00000
  N4 N 0.21022 0.99604 0.15661 1.00000
  N5 N 0.11840 0.36675 0.82318 1.00000
  N6 N 0.36675 0.11840 0.67682 1.00000
  N7 N 0.88160 0.63325 0.17682 1.00000
  N8 N 0.63325 0.88160 0.32318 1.00000
  N9 N 0.40274 0.68706 0.62973 1.00000
  N10 N 0.68706 0.40274 0.87027 1.00000
  N11 N 0.59726 0.31294 0.37027 1.00000
  N12 N 0.31294 0.59726 0.12973 1.00000
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