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ScTi2N3

Alexandria ALEX

Alex-ID: agm076902305 · 空间群: P-3m1 (#164)

基础信息

化学式
ScTi2N3
Alex-ID
agm076902305
元素数
3
位点数
12
空间群
P-3m1 (#164)
晶系
trigonal
体积
121.89
ų
晶胞参数 a
3.0594
Å
晶胞参数 b
5.3117
Å
晶胞参数 c
7.5007
Å
α 角
90.09
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScTi2N3
Sc
2.00 · 16.7%
Ti
4.00 · 33.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-1.9787
eV/atom
校正后总能量
-115.7025
eV
原始总能量
-115.7025
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0115
eV
费米能级态密度
4.5910
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_431_spg2

分解产物

ScTi3N4 ScTiN2

计算时间

2025-01-15 05:01:38

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: agm076902305).

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 agm076902305
data_agm076902305
_cell_length_a     3.05936
_cell_length_b     5.31173
_cell_length_c     7.50075
_cell_angle_alpha  90.09095
_cell_angle_beta   89.99978
_cell_angle_gamma  89.99972
_cell_volume       121.89098
_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 0.74992 0.74999 0.50000 1.00000
  Sc2 Sc 0.25008 0.25001 0.50000 1.00000
  Ti1 Ti 0.25013 0.91665 0.84097 1.00000
  Ti2 Ti 0.75025 0.41665 0.84095 1.00000
  Ti3 Ti 0.74987 0.08335 0.15903 1.00000
  Ti4 Ti 0.24975 0.58335 0.15905 1.00000
  N1 N 0.75012 0.08333 0.67777 1.00000
  N2 N 0.74993 0.41667 0.32223 1.00000
  N3 N 0.24988 0.91667 0.32223 1.00000
  N4 N 0.25007 0.58333 0.67777 1.00000
  N5 N 0.25006 0.25001 1.00000 1.00000
  N6 N 0.74994 0.74999 0.00000 1.00000
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