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LiSc4Mo3N8

Alexandria ALEX

Alex-ID: agm048983302 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
LiSc4Mo3N8
Alex-ID
agm048983302
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
168.05
ų
晶胞参数 a
6.2016
Å
晶胞参数 b
6.2016
Å
晶胞参数 c
6.2016
Å
α 角
59.84
°
β 角
59.84
°
γ 角
59.84
°

组成

元素组成（原子分数）
组成信息
化学式
LiSc4Mo3N8
Li
1.00 · 6.3%
Sc
4.00 · 25.0%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0594
eV/atom
形成能
-1.3433
eV/atom
校正后总能量
-144.8459
eV
原始总能量
-144.8459
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
6.5860
总磁矩
-0.0003
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Li2Sc(MoN2)3 Sc2MoN3 ScN

计算时间

2024-08-08 01:02:20.908444

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: agm048983302).

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 agm048983302
data_agm048983302
_cell_length_a     6.20157
_cell_length_b     6.20157
_cell_length_c     6.20157
_cell_angle_alpha  59.84201
_cell_angle_beta   59.84201
_cell_angle_gamma  59.84201
_cell_volume       168.04691
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Sc4 Sc 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.25007 0.74219 0.25007 1.00000
  N2 N 0.74219 0.25007 0.25007 1.00000
  N3 N 0.25064 0.25064 0.25064 1.00000
  N4 N 0.25007 0.25007 0.74219 1.00000
  N5 N 0.74993 0.74993 0.25781 1.00000
  N6 N 0.74936 0.74936 0.74936 1.00000
  N7 N 0.25781 0.74993 0.74993 1.00000
  N8 N 0.74993 0.25781 0.74993 1.00000
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