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Sc8N3O4

Alexandria ALEX

Alex-ID: agm005705203 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sc8N3O4
Alex-ID
agm005705203
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
197.25
ų
晶胞参数 a
6.3716
Å
晶胞参数 b
6.3716
Å
晶胞参数 c
6.7088
Å
α 角
61.65
°
β 角
61.65
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc8N3O4
Sc
8.00 · 53.3%
N
3.00 · 20.0%
O
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.2376
eV/atom
形成能
-2.4328
eV/atom
校正后总能量
-130.8345
eV
原始总能量
-128.0253
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
7.9009
总磁矩
0.0006
μB

其他信息

原型 ID

A3B4C8_7_spg166

分解产物

Sc2NO Sc2O3 Sc

计算时间

2023-06-29 18:20:05.913188

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: agm005705203).

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 agm005705203
data_agm005705203
_cell_length_a     6.37158
_cell_length_b     6.37157
_cell_length_c     6.70876
_cell_angle_alpha  61.64899
_cell_angle_beta   61.64900
_cell_angle_gamma  59.99999
_cell_volume       197.24565
_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 0.23567 0.23567 0.29299 1.00000
  Sc2 Sc 0.24409 0.74190 0.27211 1.00000
  Sc3 Sc 0.74190 0.74190 0.27211 1.00000
  Sc4 Sc 0.74190 0.24409 0.27211 1.00000
  Sc5 Sc 0.76433 0.76433 0.70701 1.00000
  Sc6 Sc 0.75591 0.25810 0.72789 1.00000
  Sc7 Sc 0.25810 0.25810 0.72789 1.00000
  Sc8 Sc 0.25810 0.75591 0.72789 1.00000
  N1 N 0.50000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  N3 N 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.35398 0.35398 0.93807 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
  O4 O 0.64602 0.64602 0.06193 1.00000
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